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

C27H29F2N7O3 — CID 162722425

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

N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]triazol-4-yl]phenyl]morpholine-4-carboxamide (PubChem CID 162722425) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]triazol-4-yl]phenyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
• PubChem CID: 162722425
• Molecular Formula: C27H29F2N7O3
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
• SMILES: CCCCC(c1ccc(-c2nnc(C(F)F)o2)cc1)n1cc(-c2cccc(NC(=O)N3CCOCC3)c2)nn1
• InChI: InChI=1S/C27H29F2N7O3/c1-2-3-7-23(18-8-10-19(11-9-18)25-32-33-26(39-25)24(28)29)36-17-22(31-34-36)20-5-4-6-21(16-20)30-27(37)35-12-14-38-15-13-35/h4-6,8-11,16-17,23-24H,2-3,7,12-15H2,1H3,(H,30,37)
• InChIKey: AESNIPQHWXBQGP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 111.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	5.58
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]phenyl]pentyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?

The IUPAC name of N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]triazol-4-yl]phenyl]morpholine-4-carboxamide (CID 162722425) is N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]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]phenyl]pentyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?

The canonical SMILES for N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]triazol-4-yl]phenyl]morpholine-4-carboxamide is CCCCC(c1ccc(-c2nnc(C(F)F)o2)cc1)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]phenyl]pentyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?

The InChIKey is AESNIPQHWXBQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O3/c1-2-3-7-23(18-8-10-19(11-9-18)25-32-33-26(39-25)24(28)29)36-17-22(31-34-36)20-5-4-6-21(16-20)30-27(37)35-12-14-38-15-13-35/h4-6,8-11,16-17,23-24H,2-3,7,12-15H2,1H3,(H,30,37).

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

N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]triazol-4-yl]phenyl]morpholine-4-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 5.58, 9 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]phenyl]pentyl]triazol-4-yl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 162722425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).