2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid

C26H22F3NO6 — CID 162350845

IUPAC2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid
SMILESCOc1ccc(C(NC(=O)c2ccccc2)(C(=O)O)C(CC(=O)O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H22F3NO6/c1-36-20-13-11-18(12-14-20)25(24(34)35,30-23(33)17-5-3-2-4-6-17)21(15-22(31)32)16-7-9-19(10-8-16)26(27,28)29/h2-14,21H,15H2,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyIBRHWLYIECDYGI-UHFFFAOYSA-N
MW501.46 g/mol
LogP4.68
Rot. Bonds9

About 2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid

2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid (PubChem CID 162350845) has the molecular formula C26H22F3NO6 and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid.

Molecular Properties

Compound Name2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid
PubChem CID162350845
Molecular FormulaC26H22F3NO6
Molecular Weight501.46 g/mol
Exact Mass501.14
IUPAC Name2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid
SMILESCOc1ccc(C(NC(=O)c2ccccc2)(C(=O)O)C(CC(=O)O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H22F3NO6/c1-36-20-13-11-18(12-14-20)25(24(34)35,30-23(33)17-5-3-2-4-6-17)21(15-22(31)32)16-7-9-19(10-8-16)26(27,28)29/h2-14,21H,15H2,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyIBRHWLYIECDYGI-UHFFFAOYSA-N
XLogP4.68
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 129520967
2-[[4-[[4-Methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042148
2-[(6-Methoxy-5-trifluoromethyl-naphthalene-1-carbonyl)-amino]-pentanedioic acid
CID 44393332
(2S)-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 129520966
2-[[4-[[4-(Trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042456
US10736974, Entry 7
CID 154619068
(2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid
CID 3013003
N-benzoyl-2-(xanthen-9-yl)-3,3,3-trifluoroalanine
CID 129710274
2-(3-Fluoro-4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 134950177
(2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 134953611
2-[(4-Methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid
CID 155933873
3-Biphenyl-4-yl-(2S)-[(4'-trifluoromethoxy-biphenyl-4-carbonyl)-amino]-propionic Acid
CID 10051885

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid?
The IUPAC name of 2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid (CID 162350845) is 2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid.
What is the SMILES notation for 2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid?
The canonical SMILES for 2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid is COc1ccc(C(NC(=O)c2ccccc2)(C(=O)O)C(CC(=O)O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid?
The InChIKey is IBRHWLYIECDYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO6/c1-36-20-13-11-18(12-14-20)25(24(34)35,30-23(33)17-5-3-2-4-6-17)21(15-22(31)32)16-7-9-19(10-8-16)26(27,28)29/h2-14,21H,15H2,1H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid?
2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid has a molecular weight of 501.46 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid is sourced from PubChem (CID 162350845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).