(3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid

C31H31F3N2O3S — CID 159185791

IUPAC(3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid
SMILESO=C(O)C[C@@H](CC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C31H31F3N2O3S/c32-31(33,34)24-10-4-5-11-26(24)36-27-13-12-22(18-25(27)35-29(36)19-23-9-6-14-40-23)28(37)16-21(17-30(38)39)15-20-7-2-1-3-8-20/h1-3,6-9,12-14,18,21,24,26H,4-5,10-11,15-17,19H2,(H,38,39)/t21-,24?,26?/m1/s1
InChIKeyKNLWWPJCXRJDDK-NGYDJQAMSA-N
MW568.66 g/mol
LogP7.89
Rot. Bonds10

About (3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid

(3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid (PubChem CID 159185791) has the molecular formula C31H31F3N2O3S and a molecular weight of 568.66 g/mol. Its IUPAC name is (3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid
PubChem CID159185791
Molecular FormulaC31H31F3N2O3S
Molecular Weight568.66 g/mol
Exact Mass568.20
IUPAC Name(3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid
SMILESO=C(O)C[C@@H](CC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C31H31F3N2O3S/c32-31(33,34)24-10-4-5-11-26(24)36-27-13-12-22(18-25(27)35-29(36)19-23-9-6-14-40-23)28(37)16-21(17-30(38)39)15-20-7-2-1-3-8-20/h1-3,6-9,12-14,18,21,24,26H,4-5,10-11,15-17,19H2,(H,38,39)/t21-,24?,26?/m1/s1
InChIKeyKNLWWPJCXRJDDK-NGYDJQAMSA-N
XLogP7.89
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic 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

Cmf-019
CID 73442763
potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate
CID 155529276
1-Cyclohexyl-2-thien-2-YL-1H-benzimidazole-5-carboxylic acid
CID 491103
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(3-thienyl)-
CID 491116
wALADin1
CID 42817381
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(5-methyl-2-thienyl)-
CID 491105
1-Cyclohexyl-2-(5-ethyl-thiophen-2-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44386464
2-(5-Carboxy-thiophen-2-yl)-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 44386513
2-[2-(Thiophene-2-carbonylamino)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 90643853
2-Methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 63246775
2-[1-(Difluoromethyl)benzimidazol-2-yl]-4-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58191509
4-[1-(Difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58337818

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid?
The IUPAC name of (3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid (CID 159185791) is (3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid.
What is the SMILES notation for (3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid?
The canonical SMILES for (3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid is O=C(O)C[C@@H](CC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C(F)(F)F)Cc1ccccc1.
What is the InChIKey of (3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid?
The InChIKey is KNLWWPJCXRJDDK-NGYDJQAMSA-N. The full InChI is InChI=1S/C31H31F3N2O3S/c32-31(33,34)24-10-4-5-11-26(24)36-27-13-12-22(18-25(27)35-29(36)19-23-9-6-14-40-23)28(37)16-21(17-30(38)39)15-20-7-2-1-3-8-20/h1-3,6-9,12-14,18,21,24,26H,4-5,10-11,15-17,19H2,(H,38,39)/t21-,24?,26?/m1/s1.
What are the key properties of (3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid?
(3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid has a molecular weight of 568.66 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-5-oxo-5-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]pentanoic acid is sourced from PubChem (CID 159185791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).