(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

C35H26ClF3N2O4 — CID 58717507

IUPAC(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1cc(Cl)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H26ClF3N2O4/c36-25-17-18-30(40-26-8-6-7-24(20-26)35(37,38)39)29(21-25)33(42)41-31(34(43)44)19-22-13-15-23(16-14-22)28-11-4-5-12-32(28)45-27-9-2-1-3-10-27/h1-18,20-21,31,40H,19H2,(H,41,42)(H,43,44)/t31-/m0/s1
InChIKeyYBXGRQKYDNFHLF-HKBQPEDESA-N
MW631.05 g/mol
LogP8.99
Rot. Bonds10

About (2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (PubChem CID 58717507) has the molecular formula C35H26ClF3N2O4 and a molecular weight of 631.05 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
PubChem CID58717507
Molecular FormulaC35H26ClF3N2O4
Molecular Weight631.05 g/mol
Exact Mass630.15
IUPAC Name(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1cc(Cl)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H26ClF3N2O4/c36-25-17-18-30(40-26-8-6-7-24(20-26)35(37,38)39)29(21-25)33(42)41-31(34(43)44)19-22-13-15-23(16-14-22)28-11-4-5-12-32(28)45-27-9-2-1-3-10-27/h1-18,20-21,31,40H,19H2,(H,41,42)(H,43,44)/t31-/m0/s1
InChIKeyYBXGRQKYDNFHLF-HKBQPEDESA-N
XLogP8.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.05
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[5-chloro-2-[(4-phenoxybenzoyl)amino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718038
(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717528
methyl 2-[[5-chloro-2-(4-methylsulfanylanilino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68867633
(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717538
3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 87913267
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide
CID 67555761
methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68862040
(2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid
CID 58717951
(2S)-2-[[3,5-dichloro-2-(2-methylbutylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717727
(2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717865
4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 58717689
(2R)-2-[(2-phenylmethoxybenzoyl)amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 118722738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (CID 58717507) is (2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1cc(Cl)ccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The InChIKey is YBXGRQKYDNFHLF-HKBQPEDESA-N. The full InChI is InChI=1S/C35H26ClF3N2O4/c36-25-17-18-30(40-26-8-6-7-24(20-26)35(37,38)39)29(21-25)33(42)41-31(34(43)44)19-22-13-15-23(16-14-22)28-11-4-5-12-32(28)45-27-9-2-1-3-10-27/h1-18,20-21,31,40H,19H2,(H,41,42)(H,43,44)/t31-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid has a molecular weight of 631.05 g/mol, XLogP of 8.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 58717507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).