N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide

C25H28F3N5O2 — CID 155729860

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide (PubChem CID 155729860) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide
• PubChem CID: 155729860
• Molecular Formula: C25H28F3N5O2
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.22
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide
• SMILES: CN1CCC(CN(C)c2ccccc2N(C=O)Cc2ccc(-c3nnc(C(F)F)o3)cc2F)CC1
• InChI: InChI=1S/C25H28F3N5O2/c1-31-11-9-17(10-12-31)14-32(2)21-5-3-4-6-22(21)33(16-34)15-19-8-7-18(13-20(19)26)24-29-30-25(35-24)23(27)28/h3-8,13,16-17,23H,9-12,14-15H2,1-2H3
• InChIKey: NRNUEVOZDPVWEP-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
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-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide (CID 155729860) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide is CN1CCC(CN(C)c2ccccc2N(C=O)Cc2ccc(-c3nnc(C(F)F)o3)cc2F)CC1.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide?

The InChIKey is NRNUEVOZDPVWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-31-11-9-17(10-12-31)14-32(2)21-5-3-4-6-22(21)33(16-34)15-19-8-7-18(13-20(19)26)24-29-30-25(35-24)23(27)28/h3-8,13,16-17,23H,9-12,14-15H2,1-2H3.

What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide?

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide has a molecular weight of 487.53 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 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-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide is sourced from PubChem (CID 155729860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).