1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid

C35H33F3N4O2 — CID 23515583

IUPAC1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(CNc3cccc(NCc4ccc(C(F)(F)F)cc4)c3)cc1)n2C1CCCCC1
InChIInChI=1S/C35H33F3N4O2/c36-35(37,38)27-16-11-24(12-17-27)22-40-29-6-4-5-28(20-29)39-21-23-9-13-25(14-10-23)33-41-31-19-26(34(43)44)15-18-32(31)42(33)30-7-2-1-3-8-30/h4-6,9-20,30,39-40H,1-3,7-8,21-22H2,(H,43,44)
InChIKeyAHAAKNSTAPMJFA-UHFFFAOYSA-N
MW598.67 g/mol
LogP9.15
Rot. Bonds9

About 1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515583) has the molecular formula C35H33F3N4O2 and a molecular weight of 598.67 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515583
Molecular FormulaC35H33F3N4O2
Molecular Weight598.67 g/mol
Exact Mass598.26
IUPAC Name1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(CNc3cccc(NCc4ccc(C(F)(F)F)cc4)c3)cc1)n2C1CCCCC1
InChIInChI=1S/C35H33F3N4O2/c36-35(37,38)27-16-11-24(12-17-27)22-40-29-6-4-5-28(20-29)39-21-23-9-13-25(14-10-23)33-41-31-19-26(34(43)44)15-18-32(31)42(33)30-7-2-1-3-8-30/h4-6,9-20,30,39-40H,1-3,7-8,21-22H2,(H,43,44)
InChIKeyAHAAKNSTAPMJFA-UHFFFAOYSA-N
XLogP9.15
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 59.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515583) is 1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(CNc3cccc(NCc4ccc(C(F)(F)F)cc4)c3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is AHAAKNSTAPMJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O2/c36-35(37,38)27-16-11-24(12-17-27)22-40-29-6-4-5-28(20-29)39-21-23-9-13-25(14-10-23)33-41-31-19-26(34(43)44)15-18-32(31)42(33)30-7-2-1-3-8-30/h4-6,9-20,30,39-40H,1-3,7-8,21-22H2,(H,43,44).
What are the key properties of 1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 598.67 g/mol, XLogP of 9.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).