N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-[3-(trifluoromethyl)oxiran-2-yl]piperidine-4-carboxamide

C25H22F6N4O3 — CID 145239480

About N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-[3-(trifluoromethyl)oxiran-2-yl]piperidine-4-carboxamide

N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-[3-(trifluoromethyl)oxiran-2-yl]piperidine-4-carboxamide (PubChem CID 145239480) has the molecular formula C25H22F6N4O3 and a molecular weight of 540.46 g/mol. Its IUPAC name is N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-[3-(trifluoromethyl)oxiran-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-[3-(trifluoromethyl)oxiran-2-yl]piperidine-4-carboxamide
• PubChem CID: 145239480
• Molecular Formula: C25H22F6N4O3
• Molecular Weight: 540.46 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-[3-(trifluoromethyl)oxiran-2-yl]piperidine-4-carboxamide
• SMILES: O=C(C1CCN(C2OC2C(F)(F)F)CC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1)c1ccccc1
• InChI: InChI=1S/C25H22F6N4O3/c26-24(27,28)19-22(37-19)34-12-10-17(11-13-34)21(36)35(18-4-2-1-3-5-18)14-15-6-8-16(9-7-15)20-32-33-23(38-20)25(29,30)31/h1-9,17,19,22H,10-14H2
• InChIKey: KUDYJDVEEIWPRE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 75.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-[3-(trifluoromethyl)oxiran-2-yl]piperidine-4-carboxamide (CID 145239480) is N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-[3-(trifluoromethyl)oxiran-2-yl]piperidine-4-carboxamide.

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

The canonical SMILES for N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-[3-(trifluoromethyl)oxiran-2-yl]piperidine-4-carboxamide is O=C(C1CCN(C2OC2C(F)(F)F)CC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1)c1ccccc1.

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

The InChIKey is KUDYJDVEEIWPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N4O3/c26-24(27,28)19-22(37-19)34-12-10-17(11-13-34)21(36)35(18-4-2-1-3-5-18)14-15-6-8-16(9-7-15)20-32-33-23(38-20)25(29,30)31/h1-9,17,19,22H,10-14H2.

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

N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-[3-(trifluoromethyl)oxiran-2-yl]piperidine-4-carboxamide has a molecular weight of 540.46 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-[3-(trifluoromethyl)oxiran-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 145239480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).