(3-{2-[(Acetyl-benzyl-amino)-methyl]-4-trifluoromethyl-phenoxy}-4-methoxy-phenyl)-acetic acid ethyl ester
C28H28F3NO5, 515.528 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₂₈H₂₈F₃NO₅
- Molecular weight
- 515.528 g/mol
- Exact mass
- 515.191958 g/mol
- IUPAC name
- ethyl 2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetate
- CCOC(=O)Cc1ccc(OC)c(Oc2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(C)=O)c1
- InChI=1S/C28H28F3NO5/c1-4-36-27(34)15-21-10-12-25(35-3)26(14-21)37-24-13-11-23(28(29,30)31)16-22(24)18-32(19(2)33)17-20-8-6-5-7-9-20/h5-14,16H,4,15,17-18H2,1-3H3
- OWELVUFMOOUBOG-UHFFFAOYSA-N
Calculated properties
Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.
- Molecular weight
- 515.5 g/mol
- Exact mass
- 515.19195748 Da
- XLogP3
- 5.3
- Polar surface area
- 65.1 Ų
- Complexity
- 727
- H-bond donors
- 0
- H-bond acceptors
- 8
- logP
- 6.1606
- Topological polar surface area
- 65.07 Ų
- H-bond donors
- 0
- H-bond acceptors
- 5
- Rotatable bonds
- 10
- Molar refractivity
- 131.219 cm³/mol
- Fraction sp³ carbons
- 0.2857
- QED drug-likeness
- 0.3027
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 37
- Total atoms, hydrogen included
- 65
- Rings
- 3
- Aromatic rings
- 3
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Ester
Amide
Ether
Halide (C–X)
Aromatic ring
The molecule in three dimensions
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
Other names for it
The systematic name on this record is ethyl 2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetate.
The sources also call it SCHEMBL1943439.
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.
(3-{2-[(Benzyl-methoxycarbonyl-amino)-methyl]-4-trifluoromethyl-phenoxy}-4-methoxy-phenyl)-acetic acid ethyl ester
C28H28F3NO6
(5-{2-[(N-acetyl-N-benzyl-amino)-methyl]-4-trifluoromethyl-phenyl}-6-chloro-pyridin-3-yl)-acetic acid ethyl ester
C26H24ClF3N2O3
(2'-{[Ethyl-(2-phenylsulfanyl-acetyl)-amino]-methyl}-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester
C29H30F3NO4S
(5-{2-[(N-acetyl-N-benzyl-amino)-methyl]-4-trifluoromethyl-phenyl}-2-chloro-pyridin-3-yl)-acetic acid ethyl ester
C26H24ClF3N2O3
(2'-{[(2,2-Dimethyl-propionyl)-ethyl-amino]-methyl}-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester
C26H32F3NO4
Where these values came from
reference compound database58288468
chemistry engine
What this page does not claim
The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.
Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.