2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

C24H26F3N3O3 — CID 137446873

IUPAC2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C24H26F3N3O3/c1-14-10-17(13-23(2,3)12-14)30-20-9-4-15(21(31)32)11-19(20)29-22(30)28-16-5-7-18(8-6-16)33-24(25,26)27/h4-9,11,14,17H,10,12-13H2,1-3H3,(H,28,29)(H,31,32)/t14-,17?/m0/s1
InChIKeyCNNGWPABWSPMPW-MBIQTGHCSA-N
MW461.48 g/mol
LogP6.76
Rot. Bonds5

About 2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (PubChem CID 137446873) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
PubChem CID137446873
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C24H26F3N3O3/c1-14-10-17(13-23(2,3)12-14)30-20-9-4-15(21(31)32)11-19(20)29-22(30)28-16-5-7-18(8-6-16)33-24(25,26)27/h4-9,11,14,17H,10,12-13H2,1-3H3,(H,28,29)(H,31,32)/t14-,17?/m0/s1
InChIKeyCNNGWPABWSPMPW-MBIQTGHCSA-N
XLogP6.76
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic 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-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 126481775
N-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetamide
CID 118318469
(2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 162596241
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-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 137440252
(2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 118318242
2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 123567017
N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide
CID 118311129
methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 130363770
5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118311095

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (CID 137446873) is 2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is C[C@H]1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The InChIKey is CNNGWPABWSPMPW-MBIQTGHCSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-14-10-17(13-23(2,3)12-14)30-20-9-4-15(21(31)32)11-19(20)29-22(30)28-16-5-7-18(8-6-16)33-24(25,26)27/h4-9,11,14,17H,10,12-13H2,1-3H3,(H,28,29)(H,31,32)/t14-,17?/m0/s1.
What are the key properties of 2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid has a molecular weight of 461.48 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 137446873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).