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

C26H30F3N5O3 — CID 158906916

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

N-[4-oxo-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 158906916) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is N-[4-oxo-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-oxo-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 158906916
• Molecular Formula: C26H30F3N5O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-[4-oxo-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CC(C)c1nc(C2CCC(C(=O)CCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)no1
• InChI: InChI=1S/C26H30F3N5O3/c1-16(2)25-31-23(33-37-25)18-12-10-17(11-13-18)21(35)9-6-14-30-24(36)20-15-34(19-7-4-3-5-8-19)32-22(20)26(27,28)29/h3-5,7-8,15-18H,6,9-14H2,1-2H3,(H,30,36)
• InChIKey: DGYKQVIGVYLAKP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 102.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	5.45
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-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[4-oxo-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 158906916) is N-[4-oxo-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[4-oxo-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)c1nc(C2CCC(C(=O)CCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)no1.

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

The InChIKey is DGYKQVIGVYLAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-16(2)25-31-23(33-37-25)18-12-10-17(11-13-18)21(35)9-6-14-30-24(36)20-15-34(19-7-4-3-5-8-19)32-22(20)26(27,28)29/h3-5,7-8,15-18H,6,9-14H2,1-2H3,(H,30,36).

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

N-[4-oxo-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-oxo-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 158906916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).