6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine

C27H31F3N6O — CID 145066745

IUPAC6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
SMILESCc1nc(-c2cc3nc(Nc4ccc(OC(F)(F)F)cc4)n(C4CC(C)CC(C)(C)C4)c3cc2C)n[nH]1
InChIInChI=1S/C27H31F3N6O/c1-15-10-19(14-26(4,5)13-15)36-23-11-16(2)21(24-31-17(3)34-35-24)12-22(23)33-25(36)32-18-6-8-20(9-7-18)37-27(28,29)30/h6-9,11-12,15,19H,10,13-14H2,1-5H3,(H,32,33)(H,31,34,35)
InChIKeyCNNAAFDSOKTUCF-UHFFFAOYSA-N
MW512.58 g/mol
LogP7.47
Rot. Bonds5

About 6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine

6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine (PubChem CID 145066745) has the molecular formula C27H31F3N6O and a molecular weight of 512.58 g/mol. Its IUPAC name is 6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine.

Molecular Properties

Compound Name6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
PubChem CID145066745
Molecular FormulaC27H31F3N6O
Molecular Weight512.58 g/mol
Exact Mass512.25
IUPAC Name6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
SMILESCc1nc(-c2cc3nc(Nc4ccc(OC(F)(F)F)cc4)n(C4CC(C)CC(C)(C)C4)c3cc2C)n[nH]1
InChIInChI=1S/C27H31F3N6O/c1-15-10-19(14-26(4,5)13-15)36-23-11-16(2)21(24-31-17(3)34-35-24)12-22(23)33-25(36)32-18-6-8-20(9-7-18)37-27(28,29)30/h6-9,11-12,15,19H,10,13-14H2,1-5H3,(H,32,33)(H,31,34,35)
InChIKeyCNNAAFDSOKTUCF-UHFFFAOYSA-N
XLogP7.47
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
The IUPAC name of 6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine (CID 145066745) is 6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine.
What is the SMILES notation for 6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
The canonical SMILES for 6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine is Cc1nc(-c2cc3nc(Nc4ccc(OC(F)(F)F)cc4)n(C4CC(C)CC(C)(C)C4)c3cc2C)n[nH]1.
What is the InChIKey of 6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
The InChIKey is CNNAAFDSOKTUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O/c1-15-10-19(14-26(4,5)13-15)36-23-11-16(2)21(24-31-17(3)34-35-24)12-22(23)33-25(36)32-18-6-8-20(9-7-18)37-27(28,29)30/h6-9,11-12,15,19H,10,13-14H2,1-5H3,(H,32,33)(H,31,34,35).
What are the key properties of 6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine has a molecular weight of 512.58 g/mol, XLogP of 7.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine is sourced from PubChem (CID 145066745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).