N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide

C24H22F3N7O3 — CID 162722162

About N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide

N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide (PubChem CID 162722162) has the molecular formula C24H22F3N7O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
• PubChem CID: 162722162
• Molecular Formula: C24H22F3N7O3
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.17
• IUPAC Name: N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
• SMILES: CC(c1ccc(-c2nnc(C(F)F)o2)cc1F)n1cc(-c2cccc(NC(=O)N3CCOCC3)c2)nn1
• InChI: InChI=1S/C24H22F3N7O3/c1-14(18-6-5-16(12-19(18)25)22-30-31-23(37-22)21(26)27)34-13-20(29-32-34)15-3-2-4-17(11-15)28-24(35)33-7-9-36-10-8-33/h2-6,11-14,21H,7-10H2,1H3,(H,28,35)
• InChIKey: MWJSOEUCFXCZOH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 111.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?

The IUPAC name of N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide (CID 162722162) is N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?

The canonical SMILES for N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide is CC(c1ccc(-c2nnc(C(F)F)o2)cc1F)n1cc(-c2cccc(NC(=O)N3CCOCC3)c2)nn1.

What is the InChIKey of N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?

The InChIKey is MWJSOEUCFXCZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3/c1-14(18-6-5-16(12-19(18)25)22-30-31-23(37-22)21(26)27)34-13-20(29-32-34)15-3-2-4-17(11-15)28-24(35)33-7-9-36-10-8-33/h2-6,11-14,21H,7-10H2,1H3,(H,28,35).

What are the key properties of N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?

N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 162722162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).