C31H29Cl2F2N3O4

An aromatic carboxylic acid, C31H29Cl2F2N3O4, 616.492 g/mol.

verified recordOrganic — aromatic carboxylic acid

Identifiers

Molecular formula: C₃₁H₂₉Cl₂F₂N₃O₄
Molecular weight: 616.492 g/mol
Exact mass: 615.150318 g/mol
IUPAC name: 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
SMILES: COc1cc(C(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C(C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F
InChI: InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)
InChIKey: TVTXCJFHQKSQQM-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: 616.5 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 615.1503181 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 4.3calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 111 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 1040calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 3calculated · reference compound database
H-bond acceptors: 8calculated · reference compound database
logP: 6.9389calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 111.45 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 3calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 5calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 7calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 156.2187 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.3226calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.2654calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon31 atoms · 60.4% by mass
Cl Chlorine2 atoms · 11.5% by mass
O Oxygen4 atoms · 10.4% by mass
N Nitrogen3 atoms · 6.8% by mass
F Fluorine2 atoms · 6.2% by mass
H Hydrogen29 atoms · 4.7% 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: 42
Total atoms, hydrogen included: 71
Rings: 4
Aromatic rings: 3
Stereocentres: 4
Formal charge: 0

Functional groups

Carboxylic acid
A carbon double-bonded to oxygen and bonded to an –OH group; acidic.
Amide
A carbonyl bonded directly to nitrogen.
Ether
An oxygen bridging two carbons.
Secondary amine
Nitrogen bonded to two carbons.
Nitrile
A carbon–nitrogen triple bond.
Halide (C–X)
A halogen atom attached to carbon.
Aromatic ring
A flat six-membered ring with delocalised electrons.

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 C31H29Cl2F2N3O4 yet.

Other names for it

The systematic name on this record is 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.

The sources also call it orb1300933, SCHEMBL15273341, SCHEMBL30225564, s7205, AKOS037643582, NCGC00387865-03, AS-16993, T6254.

Structurally related

Nothing structurally close to C31H29Cl2F2N3O4 has a page here yet.

Where these values came from

reference compound database76022323
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.