2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C39H40F3N3O2 — CID 23515526

IUPAC2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)Cc2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)cc1
InChIInChI=1S/C39H40F3N3O2/c1-38(2,3)30-17-19-32(20-18-30)44(24-26-12-15-31(16-13-26)39(40,41)42)25-27-8-7-9-28(22-27)36-43-34-23-29(37(46)47)14-21-35(34)45(36)33-10-5-4-6-11-33/h7-9,12-23,33H,4-6,10-11,24-25H2,1-3H3,(H,46,47)
InChIKeyQVGKVBOWKSNVNQ-UHFFFAOYSA-N
MW639.76 g/mol
LogP10.43
Rot. Bonds8

About 2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 23515526) has the molecular formula C39H40F3N3O2 and a molecular weight of 639.76 g/mol. Its IUPAC name is 2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID23515526
Molecular FormulaC39H40F3N3O2
Molecular Weight639.76 g/mol
Exact Mass639.31
IUPAC Name2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)Cc2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)cc1
InChIInChI=1S/C39H40F3N3O2/c1-38(2,3)30-17-19-32(20-18-30)44(24-26-12-15-31(16-13-26)39(40,41)42)25-27-8-7-9-28(22-27)36-43-34-23-29(37(46)47)14-21-35(34)45(36)33-10-5-4-6-11-33/h7-9,12-23,33H,4-6,10-11,24-25H2,1-3H3,(H,46,47)
InChIKeyQVGKVBOWKSNVNQ-UHFFFAOYSA-N
XLogP10.43
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 23515526) is 2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(C)(C)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)Cc2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)cc1.
What is the InChIKey of 2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is QVGKVBOWKSNVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N3O2/c1-38(2,3)30-17-19-32(20-18-30)44(24-26-12-15-31(16-13-26)39(40,41)42)25-27-8-7-9-28(22-27)36-43-34-23-29(37(46)47)14-21-35(34)45(36)33-10-5-4-6-11-33/h7-9,12-23,33H,4-6,10-11,24-25H2,1-3H3,(H,46,47).
What are the key properties of 2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 639.76 g/mol, XLogP of 10.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).