2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile

C24H25F3N4 — CID 118318573

IUPAC2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(C#N)ccc32)CC(C)(C)C1
InChIInChI=1S/C24H25F3N4/c1-15-10-19(13-23(2,3)12-15)31-21-9-4-16(14-28)11-20(21)30-22(31)29-18-7-5-17(6-8-18)24(25,26)27/h4-9,11,15,19H,10,12-13H2,1-3H3,(H,29,30)/t15-,19+/m1/s1
InChIKeyDXEMNYXYVUHRQW-BEFAXECRSA-N
MW426.49 g/mol
LogP7.06
Rot. Bonds3

About 2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile

2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile (PubChem CID 118318573) has the molecular formula C24H25F3N4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile
PubChem CID118318573
Molecular FormulaC24H25F3N4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(C#N)ccc32)CC(C)(C)C1
InChIInChI=1S/C24H25F3N4/c1-15-10-19(13-23(2,3)12-15)31-21-9-4-16(14-28)11-20(21)30-22(31)29-18-7-5-17(6-8-18)24(25,26)27/h4-9,11,15,19H,10,12-13H2,1-3H3,(H,29,30)/t15-,19+/m1/s1
InChIKeyDXEMNYXYVUHRQW-BEFAXECRSA-N
XLogP7.06
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile (CID 118318573) is 2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile is C[C@@H]1C[C@H](n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(C#N)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile?
The InChIKey is DXEMNYXYVUHRQW-BEFAXECRSA-N. The full InChI is InChI=1S/C24H25F3N4/c1-15-10-19(13-23(2,3)12-15)31-21-9-4-16(14-28)11-20(21)30-22(31)29-18-7-5-17(6-8-18)24(25,26)27/h4-9,11,15,19H,10,12-13H2,1-3H3,(H,29,30)/t15-,19+/m1/s1.
What are the key properties of 2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile?
2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile has a molecular weight of 426.49 g/mol, XLogP of 7.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 118318573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).