5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one

C27H23F4N7O2 — CID 155729672

About 5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one

5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one (PubChem CID 155729672) has the molecular formula C27H23F4N7O2 and a molecular weight of 553.52 g/mol. Its IUPAC name is 5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one
• PubChem CID: 155729672
• Molecular Formula: C27H23F4N7O2
• Molecular Weight: 553.52 g/mol
• Exact Mass: 553.18
• IUPAC Name: 5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one
• SMILES: CN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)(F)F)o4)cn3)c3cc(F)c(-c4ccncc4)cc32)CC1
• InChI: InChI=1S/C27H23F4N7O2/c1-36-10-6-19(7-11-36)38-23-12-20(16-4-8-32-9-5-16)21(28)13-22(23)37(26(38)39)15-18-3-2-17(14-33-18)24-34-35-25(40-24)27(29,30)31/h2-5,8-9,12-14,19H,6-7,10-11,15H2,1H3
• InChIKey: YJYSXYLNGTVZAN-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 94.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one?

The IUPAC name of 5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one (CID 155729672) is 5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one.

What is the SMILES notation for 5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one?

The canonical SMILES for 5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one is CN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)(F)F)o4)cn3)c3cc(F)c(-c4ccncc4)cc32)CC1.

What is the InChIKey of 5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one?

The InChIKey is YJYSXYLNGTVZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N7O2/c1-36-10-6-19(7-11-36)38-23-12-20(16-4-8-32-9-5-16)21(28)13-22(23)37(26(38)39)15-18-3-2-17(14-33-18)24-34-35-25(40-24)27(29,30)31/h2-5,8-9,12-14,19H,6-7,10-11,15H2,1H3.

What are the key properties of 5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one?

5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one has a molecular weight of 553.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1-(1-methylpiperidin-4-yl)-6-pyridin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 155729672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).