2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole

C34H32F3N3O — CID 90450816

IUPAC2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole
SMILESCc1ccc(COc2ccc3nc(C4CCCCC4)n(Cc4cccc(-c5ccc(C(F)(F)F)cc5)c4)c3c2)nc1
InChIInChI=1S/C34H32F3N3O/c1-23-10-15-29(38-20-23)22-41-30-16-17-31-32(19-30)40(33(39-31)26-7-3-2-4-8-26)21-24-6-5-9-27(18-24)25-11-13-28(14-12-25)34(35,36)37/h5-6,9-20,26H,2-4,7-8,21-22H2,1H3
InChIKeyZYNQIEHCNUHODG-UHFFFAOYSA-N
MW555.64 g/mol
LogP9.10
Rot. Bonds7

About 2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole

2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole (PubChem CID 90450816) has the molecular formula C34H32F3N3O and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole
PubChem CID90450816
Molecular FormulaC34H32F3N3O
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Name2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole
SMILESCc1ccc(COc2ccc3nc(C4CCCCC4)n(Cc4cccc(-c5ccc(C(F)(F)F)cc5)c4)c3c2)nc1
InChIInChI=1S/C34H32F3N3O/c1-23-10-15-29(38-20-23)22-41-30-16-17-31-32(19-30)40(33(39-31)26-7-3-2-4-8-26)21-24-6-5-9-27(18-24)25-11-13-28(14-12-25)34(35,36)37/h5-6,9-20,26H,2-4,7-8,21-22H2,1H3
InChIKeyZYNQIEHCNUHODG-UHFFFAOYSA-N
XLogP9.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole?
The IUPAC name of 2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole (CID 90450816) is 2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole.
What is the SMILES notation for 2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole?
The canonical SMILES for 2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole is Cc1ccc(COc2ccc3nc(C4CCCCC4)n(Cc4cccc(-c5ccc(C(F)(F)F)cc5)c4)c3c2)nc1.
What is the InChIKey of 2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole?
The InChIKey is ZYNQIEHCNUHODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O/c1-23-10-15-29(38-20-23)22-41-30-16-17-31-32(19-30)40(33(39-31)26-7-3-2-4-8-26)21-24-6-5-9-27(18-24)25-11-13-28(14-12-25)34(35,36)37/h5-6,9-20,26H,2-4,7-8,21-22H2,1H3.
What are the key properties of 2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole?
2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole has a molecular weight of 555.64 g/mol, XLogP of 9.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 90450816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).