1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine

C21H22F3N3O — CID 118311083

IUPAC1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
SMILESC[C@@H]1CCC[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccccc32)C1
InChIInChI=1S/C21H22F3N3O/c1-14-5-4-6-16(13-14)27-19-8-3-2-7-18(19)26-20(27)25-15-9-11-17(12-10-15)28-21(22,23)24/h2-3,7-12,14,16H,4-6,13H2,1H3,(H,25,26)/t14-,16+/m1/s1
InChIKeyZVKGDXDEAZQDHY-ZBFHGGJFSA-N
MW389.42 g/mol
LogP6.43
Rot. Bonds4

About 1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine

1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine (PubChem CID 118311083) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
PubChem CID118311083
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
SMILESC[C@@H]1CCC[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccccc32)C1
InChIInChI=1S/C21H22F3N3O/c1-14-5-4-6-16(13-14)27-19-8-3-2-7-18(19)26-20(27)25-15-9-11-17(12-10-15)28-21(22,23)24/h2-3,7-12,14,16H,4-6,13H2,1H3,(H,25,26)/t14-,16+/m1/s1
InChIKeyZVKGDXDEAZQDHY-ZBFHGGJFSA-N
XLogP6.43
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,3R)-3-methylcyclohexyl]-N-(4-propan-2-yloxyphenyl)benzimidazol-2-amine
CID 118311039
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
6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 138488128
2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane
CID 145203026
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
3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
CID 145066523
N-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetamide
CID 118318469
methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate
CID 145203034
N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide
CID 118311129
2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?
The IUPAC name of 1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine (CID 118311083) is 1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine.
What is the SMILES notation for 1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?
The canonical SMILES for 1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine is C[C@@H]1CCC[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccccc32)C1.
What is the InChIKey of 1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?
The InChIKey is ZVKGDXDEAZQDHY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-14-5-4-6-16(13-14)27-19-8-3-2-7-18(19)26-20(27)25-15-9-11-17(12-10-15)28-21(22,23)24/h2-3,7-12,14,16H,4-6,13H2,1H3,(H,25,26)/t14-,16+/m1/s1.
What are the key properties of 1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?
1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine has a molecular weight of 389.42 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine is sourced from PubChem (CID 118311083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).