(2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid

C30H29F3N2O3S — CID 158529022

IUPAC(2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid
SMILESO=C(C[C@@H](Cc1ccccc1)C(=O)O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C(F)(F)F
InChIInChI=1S/C30H29F3N2O3S/c31-30(32,33)23-10-4-5-11-25(23)35-26-13-12-20(16-24(26)34-28(35)18-22-9-6-14-39-22)27(36)17-21(29(37)38)15-19-7-2-1-3-8-19/h1-3,6-9,12-14,16,21,23,25H,4-5,10-11,15,17-18H2,(H,37,38)/t21-,23?,25?/m1/s1
InChIKeyHNDFXLPPFZXOHH-HMBUKTRKSA-N
MW554.63 g/mol
LogP7.50
Rot. Bonds9

About (2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid

(2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid (PubChem CID 158529022) has the molecular formula C30H29F3N2O3S and a molecular weight of 554.63 g/mol. Its IUPAC name is (2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid
PubChem CID158529022
Molecular FormulaC30H29F3N2O3S
Molecular Weight554.63 g/mol
Exact Mass554.19
IUPAC Name(2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid
SMILESO=C(C[C@@H](Cc1ccccc1)C(=O)O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C(F)(F)F
InChIInChI=1S/C30H29F3N2O3S/c31-30(32,33)23-10-4-5-11-25(23)35-26-13-12-20(16-24(26)34-28(35)18-22-9-6-14-39-22)27(36)17-21(29(37)38)15-19-7-2-1-3-8-19/h1-3,6-9,12-14,16,21,23,25H,4-5,10-11,15,17-18H2,(H,37,38)/t21-,23?,25?/m1/s1
InChIKeyHNDFXLPPFZXOHH-HMBUKTRKSA-N
XLogP7.50
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[2-(Thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 90643856
1-methyl-2-[(thiophen-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxylic acid
CID 63892432
2-Methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 63246775

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid?
The IUPAC name of (2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid (CID 158529022) is (2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid.
What is the SMILES notation for (2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid?
The canonical SMILES for (2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid is O=C(C[C@@H](Cc1ccccc1)C(=O)O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C(F)(F)F.
What is the InChIKey of (2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid?
The InChIKey is HNDFXLPPFZXOHH-HMBUKTRKSA-N. The full InChI is InChI=1S/C30H29F3N2O3S/c31-30(32,33)23-10-4-5-11-25(23)35-26-13-12-20(16-24(26)34-28(35)18-22-9-6-14-39-22)27(36)17-21(29(37)38)15-19-7-2-1-3-8-19/h1-3,6-9,12-14,16,21,23,25H,4-5,10-11,15,17-18H2,(H,37,38)/t21-,23?,25?/m1/s1.
What are the key properties of (2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid?
(2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid has a molecular weight of 554.63 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid is sourced from PubChem (CID 158529022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).