N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide

C36H38F4N6O2 — CID 178135726

About N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide

N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide (PubChem CID 178135726) has the molecular formula C36H38F4N6O2 and a molecular weight of 662.73 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide
• PubChem CID: 178135726
• Molecular Formula: C36H38F4N6O2
• Molecular Weight: 662.73 g/mol
• Exact Mass: 662.30
• IUPAC Name: N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide
• SMILES: CC(C)(C)NC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C3CC(C(F)(F)F)C3)c2c1
• InChI: InChI=1S/C36H38F4N6O2/c1-35(2,3)44-34(47)24-9-10-30-31(16-24)46(27-17-26(18-27)36(38,39)40)32(42-30)20-45-13-11-23(12-14-45)29-5-4-6-33(43-29)48-21-25-8-7-22(19-41)15-28(25)37/h4-10,15-16,23,26-27H,11-14,17-18,20-21H2,1-3H3,(H,44,47)
• InChIKey: OMVVHHBEIFTWIA-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.73
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide?

The IUPAC name of N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide (CID 178135726) is N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide.

What is the SMILES notation for N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide?

The canonical SMILES for N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide is CC(C)(C)NC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C3CC(C(F)(F)F)C3)c2c1.

What is the InChIKey of N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide?

The InChIKey is OMVVHHBEIFTWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F4N6O2/c1-35(2,3)44-34(47)24-9-10-30-31(16-24)46(27-17-26(18-27)36(38,39)40)32(42-30)20-45-13-11-23(12-14-45)29-5-4-6-33(43-29)48-21-25-8-7-22(19-41)15-28(25)37/h4-10,15-16,23,26-27H,11-14,17-18,20-21H2,1-3H3,(H,44,47).

What are the key properties of N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide?

N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide has a molecular weight of 662.73 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 178135726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).