N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide

C23H24F4N4O2S — CID 134568628

About N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide

N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide (PubChem CID 134568628) has the molecular formula C23H24F4N4O2S and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide
• PubChem CID: 134568628
• Molecular Formula: C23H24F4N4O2S
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.16
• IUPAC Name: N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide
• SMILES: CSN1CCC(C(=O)N(Cc2ccc(C3=NNC(C(F)(F)F)O3)cc2F)c2ccccc2)CC1
• InChI: InChI=1S/C23H24F4N4O2S/c1-34-30-11-9-15(10-12-30)21(32)31(18-5-3-2-4-6-18)14-17-8-7-16(13-19(17)24)20-28-29-22(33-20)23(25,26)27/h2-8,13,15,22,29H,9-12,14H2,1H3
• InChIKey: ZBKWJWRJCWPBCT-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide?

The IUPAC name of N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide (CID 134568628) is N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide.

What is the SMILES notation for N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide?

The canonical SMILES for N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide is CSN1CCC(C(=O)N(Cc2ccc(C3=NNC(C(F)(F)F)O3)cc2F)c2ccccc2)CC1.

What is the InChIKey of N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide?

The InChIKey is ZBKWJWRJCWPBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O2S/c1-34-30-11-9-15(10-12-30)21(32)31(18-5-3-2-4-6-18)14-17-8-7-16(13-19(17)24)20-28-29-22(33-20)23(25,26)27/h2-8,13,15,22,29H,9-12,14H2,1H3.

What are the key properties of N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide?

N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[2-(trifluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-1-methylsulfanyl-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 134568628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).