(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

C34H30ClF3N2O4 — CID 58717538

IUPAC(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1cc(Cl)ccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C34H30ClF3N2O4/c35-25-14-15-30(40-18-16-24(17-19-40)34(36,37)38)28(21-25)32(41)39-29(33(42)43)20-22-10-12-23(13-11-22)27-8-4-5-9-31(27)44-26-6-2-1-3-7-26/h1-15,21,24,29H,16-20H2,(H,39,41)(H,42,43)/t29-/m0/s1
InChIKeyJQDHSKQYJMUZMB-LJAQVGFWSA-N
MW623.07 g/mol
LogP8.00
Rot. Bonds9

About (2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (PubChem CID 58717538) has the molecular formula C34H30ClF3N2O4 and a molecular weight of 623.07 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
PubChem CID58717538
Molecular FormulaC34H30ClF3N2O4
Molecular Weight623.07 g/mol
Exact Mass622.18
IUPAC Name(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1cc(Cl)ccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C34H30ClF3N2O4/c35-25-14-15-30(40-18-16-24(17-19-40)34(36,37)38)28(21-25)32(41)39-29(33(42)43)20-22-10-12-23(13-11-22)27-8-4-5-9-31(27)44-26-6-2-1-3-7-26/h1-15,21,24,29H,16-20H2,(H,39,41)(H,42,43)/t29-/m0/s1
InChIKeyJQDHSKQYJMUZMB-LJAQVGFWSA-N
XLogP8.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.07
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717507
(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
(2S)-2-[[5-bromo-2-(cyclopropylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717597
(2S)-2-[[3,5-dichloro-2-(2-methylbutylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717727
methyl 2-[[5-chloro-2-(4-methylsulfanylanilino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68867633
4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 58717689
(2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718054
3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 68871263
(2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717865
methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68862040
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide
CID 67555761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (CID 58717538) is (2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1cc(Cl)ccc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The InChIKey is JQDHSKQYJMUZMB-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H30ClF3N2O4/c35-25-14-15-30(40-18-16-24(17-19-40)34(36,37)38)28(21-25)32(41)39-29(33(42)43)20-22-10-12-23(13-11-22)27-8-4-5-9-31(27)44-26-6-2-1-3-7-26/h1-15,21,24,29H,16-20H2,(H,39,41)(H,42,43)/t29-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid has a molecular weight of 623.07 g/mol, XLogP of 8.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 58717538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).