3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one

C29H22F6N6O3 — CID 155729859

About 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one (PubChem CID 155729859) has the molecular formula C29H22F6N6O3 and a molecular weight of 616.52 g/mol. Its IUPAC name is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one
• PubChem CID: 155729859
• Molecular Formula: C29H22F6N6O3
• Molecular Weight: 616.52 g/mol
• Exact Mass: 616.17
• IUPAC Name: 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one
• SMILES: O=C(c1ccc(C(F)(F)F)cc1)N1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)ccc32)CC1
• InChI: InChI=1S/C29H22F6N6O3/c30-19-6-8-22-23(13-19)40(15-20-7-3-17(14-36-20)25-37-38-26(44-25)24(31)32)28(43)41(22)21-9-11-39(12-10-21)27(42)16-1-4-18(5-2-16)29(33,34)35/h1-8,13-14,21,24H,9-12,15H2
• InChIKey: VUTFFNWDJRIKNK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 99.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.52
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one?

The IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one (CID 155729859) is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one.

What is the SMILES notation for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one?

The canonical SMILES for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one is O=C(c1ccc(C(F)(F)F)cc1)N1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)ccc32)CC1.

What is the InChIKey of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one?

The InChIKey is VUTFFNWDJRIKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N6O3/c30-19-6-8-22-23(13-19)40(15-20-7-3-17(14-36-20)25-37-38-26(44-25)24(31)32)28(43)41(22)21-9-11-39(12-10-21)27(42)16-1-4-18(5-2-16)29(33,34)35/h1-8,13-14,21,24H,9-12,15H2.

What are the key properties of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one?

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one has a molecular weight of 616.52 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 155729859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).