4-[[5-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]benzoic acid

An aromatic carboxylic acid, C31H27F9N6O2, 686.579 g/mol.

verified recordOrganic — aromatic carboxylic acid

Identifiers

Molecular formula: C₃₁H₂₇F₉N₆O₂
Molecular weight: 686.579 g/mol
Exact mass: 686.205178 g/mol
IUPAC name: 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]benzoic acid
SMILES: Cc1cc2c(cc1C(F)(F)F)N(Cc1ccc(C(=O)O)cc1)CCCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChI: InChI=1S/C31H27F9N6O2/c1-17-10-23-25(4-3-9-45(26(23)14-24(17)31(38,39)40)15-18-5-7-20(8-6-18)27(47)48)46(28-41-43-44(2)42-28)16-19-11-21(29(32,33)34)13-22(12-19)30(35,36)37/h5-8,10-14,25H,3-4,9,15-16H2,1-2H3,(H,47,48)
InChIKey: UFXCYRLCVZFMNQ-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight: 686.6 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 686.20517758 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 8.2calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 87.4 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 1060calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 1calculated · reference compound database
H-bond acceptors: 16calculated · reference compound database
logP: 7.8214calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 87.38 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 1calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 7calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 7calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 154.0343 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.3548calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.1985calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon31 atoms · 54.2% by mass
F Fluorine9 atoms · 24.9% by mass
N Nitrogen6 atoms · 12.2% by mass
O Oxygen2 atoms · 4.7% by mass
H Hydrogen27 atoms · 4.0% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 48
Total atoms, hydrogen included: 75
Rings: 5
Aromatic rings: 4
Stereocentres: 1
Formal charge: 0

Functional groups

Carboxylic acid
A carbon double-bonded to oxygen and bonded to an –OH group; acidic.
Tertiary aromatic amine
A nitrogen bonded to an aromatic ring and two other carbons.
Halide (C–X)
A halogen atom attached to carbon.
Aromatic ring
A flat six-membered ring with delocalised electrons.
Aromatic ring (five-membered)
A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves 4-[[5-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]benzoic acid yet.

Other names for it

The systematic name on this record is 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]benzoic acid.

The sources also call it SCHEMBL143650.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

1-(1-benzylpiperidin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C35H36F9N7

(+/-)-5-[(3,5-Bis-trifluoromethyl-benzyl)-pyridin-3-yl-amino]-7-methyl-8-trifluoromethyl-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylic acid isopropyl ester

C30H28F9N3O2

Where these values came from

reference compound database73037332
compound record
chemistry engine
structure perception

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.