N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C27H32F3N5O3 — CID 160681383

About N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 160681383) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 160681383
• Molecular Formula: C27H32F3N5O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CC(C)c1nnc(C2CCC(CC(=O)CCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)o1
• InChI: InChI=1S/C27H32F3N5O3/c1-17(2)25-32-33-26(38-25)19-12-10-18(11-13-19)15-21(36)9-6-14-31-24(37)22-16-35(20-7-4-3-5-8-20)34-23(22)27(28,29)30/h3-5,7-8,16-19H,6,9-15H2,1-2H3,(H,31,37)
• InChIKey: HHRVULASEKHFLP-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 102.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 160681383) is N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)c1nnc(C2CCC(CC(=O)CCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)o1.

What is the InChIKey of N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is HHRVULASEKHFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-17(2)25-32-33-26(38-25)19-12-10-18(11-13-19)15-21(36)9-6-14-31-24(37)22-16-35(20-7-4-3-5-8-20)34-23(22)27(28,29)30/h3-5,7-8,16-19H,6,9-15H2,1-2H3,(H,31,37).

What are the key properties of N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 160681383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).