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

C31H37F3N6O4 — CID 155730133

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]formamide (PubChem CID 155730133) has the molecular formula C31H37F3N6O4 and a molecular weight of 614.67 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]formamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]formamide
• PubChem CID: 155730133
• Molecular Formula: C31H37F3N6O4
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.28
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]formamide
• SMILES: CN1CCC(N(C)c2cc(C3CCN(C(=O)CO)CC3)ccc2N(C=O)Cc2ccc(-c3nnc(C(F)F)o3)cc2F)CC1
• InChI: InChI=1S/C31H37F3N6O4/c1-37-11-9-24(10-12-37)38(2)27-16-21(20-7-13-39(14-8-20)28(43)18-41)5-6-26(27)40(19-42)17-23-4-3-22(15-25(23)32)30-35-36-31(44-30)29(33)34/h3-6,15-16,19-20,24,29,41H,7-14,17-18H2,1-2H3
• InChIKey: XTPKWLAXDBCWKY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 106.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]formamide?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]formamide (CID 155730133) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]formamide.

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

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]formamide is CN1CCC(N(C)c2cc(C3CCN(C(=O)CO)CC3)ccc2N(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-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]formamide?

The InChIKey is XTPKWLAXDBCWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O4/c1-37-11-9-24(10-12-37)38(2)27-16-21(20-7-13-39(14-8-20)28(43)18-41)5-6-26(27)40(19-42)17-23-4-3-22(15-25(23)32)30-35-36-31(44-30)29(33)34/h3-6,15-16,19-20,24,29,41H,7-14,17-18H2,1-2H3.

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]formamide has a molecular weight of 614.67 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]formamide is sourced from PubChem (CID 155730133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).