2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

C25H27F3N2O3 — CID 135238584

IUPAC2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1C[C@@H](n2c(Cc3cccc(OC(F)(F)F)c3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C25H27F3N2O3/c1-15-9-18(14-24(2,3)13-15)30-21-8-7-17(23(31)32)12-20(21)29-22(30)11-16-5-4-6-19(10-16)33-25(26,27)28/h4-8,10,12,15,18H,9,11,13-14H2,1-3H3,(H,31,32)/t15-,18+/m0/s1
InChIKeyOOCOXGXJNWCOSA-MAUKXSAKSA-N
MW460.50 g/mol
LogP6.61
Rot. Bonds5

About 2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (PubChem CID 135238584) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
PubChem CID135238584
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1C[C@@H](n2c(Cc3cccc(OC(F)(F)F)c3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C25H27F3N2O3/c1-15-9-18(14-24(2,3)13-15)30-21-8-7-17(23(31)32)12-20(21)29-22(30)11-16-5-4-6-19(10-16)33-25(26,27)28/h4-8,10,12,15,18H,9,11,13-14H2,1-3H3,(H,31,32)/t15-,18+/m0/s1
InChIKeyOOCOXGXJNWCOSA-MAUKXSAKSA-N
XLogP6.61
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole
CID 174893221
methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate
CID 135238706
2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 135238591
2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 145226637
methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 135254482
2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 157298146
1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 126481775
2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 118310469
2-[4-(difluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446836
2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 123567017

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (CID 135238584) is 2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is C[C@H]1C[C@@H](n2c(Cc3cccc(OC(F)(F)F)c3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The InChIKey is OOCOXGXJNWCOSA-MAUKXSAKSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-15-9-18(14-24(2,3)13-15)30-21-8-7-17(23(31)32)12-20(21)29-22(30)11-16-5-4-6-19(10-16)33-25(26,27)28/h4-8,10,12,15,18H,9,11,13-14H2,1-3H3,(H,31,32)/t15-,18+/m0/s1.
What are the key properties of 2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid has a molecular weight of 460.50 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 135238584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).