3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

C37H27ClF6N2O4 — CID 87913267

IUPAC3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(Cl)ccc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C37H27ClF6N2O4/c38-27-14-15-31(45-21-22-16-25(36(39,40)41)18-26(17-22)37(42,43)44)30(19-27)35(49)46-32(20-34(47)48)24-12-10-23(11-13-24)29-8-4-5-9-33(29)50-28-6-2-1-3-7-28/h1-19,32,45H,20-21H2,(H,46,49)(H,47,48)
InChIKeyHEOFDOBKERZVAN-UHFFFAOYSA-N
MW713.07 g/mol
LogP10.39
Rot. Bonds11

About 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (PubChem CID 87913267) has the molecular formula C37H27ClF6N2O4 and a molecular weight of 713.07 g/mol. Its IUPAC name is 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
PubChem CID87913267
Molecular FormulaC37H27ClF6N2O4
Molecular Weight713.07 g/mol
Exact Mass712.16
IUPAC Name3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(Cl)ccc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C37H27ClF6N2O4/c38-27-14-15-31(45-21-22-16-25(36(39,40)41)18-26(17-22)37(42,43)44)30(19-27)35(49)46-32(20-34(47)48)24-12-10-23(11-13-24)29-8-4-5-9-33(29)50-28-6-2-1-3-7-28/h1-19,32,45H,20-21H2,(H,46,49)(H,47,48)
InChIKeyHEOFDOBKERZVAN-UHFFFAOYSA-N
XLogP10.39
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.07
LogP ≤ 510.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 87913244
(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717507
methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 87913264
(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 (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
3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 68871263
3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
CID 68869317
(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717538
methyl 2-[[5-chloro-2-(4-methylsulfanylanilino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68867633
5-chloro-2-[(4-phenoxyphenyl)methylamino]benzamide
CID 141087482

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The IUPAC name of 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (CID 87913267) is 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is O=C(O)CC(NC(=O)c1cc(Cl)ccc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccccc2Oc2ccccc2)cc1.
What is the InChIKey of 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The InChIKey is HEOFDOBKERZVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27ClF6N2O4/c38-27-14-15-31(45-21-22-16-25(36(39,40)41)18-26(17-22)37(42,43)44)30(19-27)35(49)46-32(20-34(47)48)24-12-10-23(11-13-24)29-8-4-5-9-33(29)50-28-6-2-1-3-7-28/h1-19,32,45H,20-21H2,(H,46,49)(H,47,48).
What are the key properties of 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid has a molecular weight of 713.07 g/mol, XLogP of 10.39, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 87913267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).