2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole

C24H27F3N2O — CID 174893221

IUPAC2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole
SMILESC[C@@H]1C[C@H](n2c(Cc3ccc(OC(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1
InChIInChI=1S/C24H27F3N2O/c1-16-12-18(15-23(2,3)14-16)29-21-7-5-4-6-20(21)28-22(29)13-17-8-10-19(11-9-17)30-24(25,26)27/h4-11,16,18H,12-15H2,1-3H3/t16-,18+/m1/s1
InChIKeyUNZWVIBTNJHTKJ-AEFFLSMTSA-N
MW416.49 g/mol
LogP6.91
Rot. Bonds4

About 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole

2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole (PubChem CID 174893221) has the molecular formula C24H27F3N2O and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole.

Molecular Properties

Compound Name2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole
PubChem CID174893221
Molecular FormulaC24H27F3N2O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole
SMILESC[C@@H]1C[C@H](n2c(Cc3ccc(OC(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1
InChIInChI=1S/C24H27F3N2O/c1-16-12-18(15-23(2,3)14-16)29-21-7-5-4-6-20(21)28-22(29)13-17-8-10-19(11-9-17)30-24(25,26)27/h4-11,16,18H,12-15H2,1-3H3/t16-,18+/m1/s1
InChIKeyUNZWVIBTNJHTKJ-AEFFLSMTSA-N
XLogP6.91
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118310390
methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 162133472
methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 145226637
methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate
CID 135238706
methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 135254482
2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 135238584
6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118318393
5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118311095
N-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetamide
CID 118318469
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole?
The IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole (CID 174893221) is 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole.
What is the SMILES notation for 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole?
The canonical SMILES for 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole is C[C@@H]1C[C@H](n2c(Cc3ccc(OC(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1.
What is the InChIKey of 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole?
The InChIKey is UNZWVIBTNJHTKJ-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H27F3N2O/c1-16-12-18(15-23(2,3)14-16)29-21-7-5-4-6-20(21)28-22(29)13-17-8-10-19(11-9-17)30-24(25,26)27/h4-11,16,18H,12-15H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole?
2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole has a molecular weight of 416.49 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole is sourced from PubChem (CID 174893221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).