4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile

C22H22F3N3O — CID 123835138

IUPAC4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCN1C2CC(c3ccccc3)CCC2N(c2ccc(C#N)c(C(F)(F)F)c2)C1O
InChIInChI=1S/C22H22F3N3O/c1-27-20-11-15(14-5-3-2-4-6-14)8-10-19(20)28(21(27)29)17-9-7-16(13-26)18(12-17)22(23,24)25/h2-7,9,12,15,19-21,29H,8,10-11H2,1H3
InChIKeySBDHFHVNBDKAGR-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.31
Rot. Bonds2

About 4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile

4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 123835138) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID123835138
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCN1C2CC(c3ccccc3)CCC2N(c2ccc(C#N)c(C(F)(F)F)c2)C1O
InChIInChI=1S/C22H22F3N3O/c1-27-20-11-15(14-5-3-2-4-6-14)8-10-19(20)28(21(27)29)17-9-7-16(13-26)18(12-17)22(23,24)25/h2-7,9,12,15,19-21,29H,8,10-11H2,1H3
InChIKeySBDHFHVNBDKAGR-UHFFFAOYSA-N
XLogP4.31
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile (CID 123835138) is 4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile is CN1C2CC(c3ccccc3)CCC2N(c2ccc(C#N)c(C(F)(F)F)c2)C1O.
What is the InChIKey of 4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is SBDHFHVNBDKAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-27-20-11-15(14-5-3-2-4-6-14)8-10-19(20)28(21(27)29)17-9-7-16(13-26)18(12-17)22(23,24)25/h2-7,9,12,15,19-21,29H,8,10-11H2,1H3.
What are the key properties of 4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 401.43 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 123835138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).