N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine

C25H29F4N5O2 — CID 167496855

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine (PubChem CID 167496855) has the molecular formula C25H29F4N5O2 and a molecular weight of 507.53 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine
• PubChem CID: 167496855
• Molecular Formula: C25H29F4N5O2
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.23
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine
• SMILES: CNCCN1CCC(F)CC1.O=CN(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1
• InChI: InChI=1S/C17H12F3N3O2.C8H17FN2/c18-14-8-11(16-21-22-17(25-16)15(19)20)6-7-12(14)9-23(10-24)13-4-2-1-3-5-13;1-10-4-7-11-5-2-8(9)3-6-11/h1-8,10,15H,9H2;8,10H,2-7H2,1H3
• InChIKey: JMHIGMJRXKFICO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine (CID 167496855) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine is CNCCN1CCC(F)CC1.O=CN(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine?

The InChIKey is JMHIGMJRXKFICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2.C8H17FN2/c18-14-8-11(16-21-22-17(25-16)15(19)20)6-7-12(14)9-23(10-24)13-4-2-1-3-5-13;1-10-4-7-11-5-2-8(9)3-6-11/h1-8,10,15H,9H2;8,10H,2-7H2,1H3.

What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine?

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine has a molecular weight of 507.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine is sourced from PubChem (CID 167496855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).