2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole

C33H32F3N3O — CID 134133510

IUPAC2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole
SMILESCC(C)Cc1ccc(C(C)c2nc3cc(OCc4ccccn4)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C33H32F3N3O/c1-22(2)18-24-11-13-25(14-12-24)23(3)32-38-30-19-28(40-21-27-9-6-7-17-37-27)15-16-31(30)39(32)20-26-8-4-5-10-29(26)33(34,35)36/h4-17,19,22-23H,18,20-21H2,1-3H3
InChIKeyCRWPQVQTLSOAAN-UHFFFAOYSA-N
MW543.63 g/mol
LogP8.43
Rot. Bonds9

About 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole

2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole (PubChem CID 134133510) has the molecular formula C33H32F3N3O and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole
PubChem CID134133510
Molecular FormulaC33H32F3N3O
Molecular Weight543.63 g/mol
Exact Mass543.25
IUPAC Name2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole
SMILESCC(C)Cc1ccc(C(C)c2nc3cc(OCc4ccccn4)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C33H32F3N3O/c1-22(2)18-24-11-13-25(14-12-24)23(3)32-38-30-19-28(40-21-27-9-6-7-17-37-27)15-16-31(30)39(32)20-26-8-4-5-10-29(26)33(34,35)36/h4-17,19,22-23H,18,20-21H2,1-3H3
InChIKeyCRWPQVQTLSOAAN-UHFFFAOYSA-N
XLogP8.43
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole?
The IUPAC name of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole (CID 134133510) is 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole.
What is the SMILES notation for 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole?
The canonical SMILES for 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole is CC(C)Cc1ccc(C(C)c2nc3cc(OCc4ccccn4)ccc3n2Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole?
The InChIKey is CRWPQVQTLSOAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O/c1-22(2)18-24-11-13-25(14-12-24)23(3)32-38-30-19-28(40-21-27-9-6-7-17-37-27)15-16-31(30)39(32)20-26-8-4-5-10-29(26)33(34,35)36/h4-17,19,22-23H,18,20-21H2,1-3H3.
What are the key properties of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole?
2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole has a molecular weight of 543.63 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-(pyridin-2-ylmethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole is sourced from PubChem (CID 134133510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).