N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide

C31H34F5N3O3 — CID 166977156

About N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide

N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 166977156) has the molecular formula C31H34F5N3O3 and a molecular weight of 591.62 g/mol. Its IUPAC name is N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
• PubChem CID: 166977156
• Molecular Formula: C31H34F5N3O3
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.25
• IUPAC Name: N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
• SMILES: CC(C)Oc1ccc(-c2cc(N(CCCCCc3noc(C4(F)CC4)n3)C(=O)C3CC(C(F)(F)F)C3)ccc2F)cc1
• InChI: InChI=1S/C31H34F5N3O3/c1-19(2)41-24-10-7-20(8-11-24)25-18-23(9-12-26(25)32)39(28(40)21-16-22(17-21)31(34,35)36)15-5-3-4-6-27-37-29(42-38-27)30(33)13-14-30/h7-12,18-19,21-22H,3-6,13-17H2,1-2H3
• InChIKey: HOJGZTAAZPGLRF-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide?

The IUPAC name of N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide (CID 166977156) is N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide.

What is the SMILES notation for N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide?

The canonical SMILES for N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide is CC(C)Oc1ccc(-c2cc(N(CCCCCc3noc(C4(F)CC4)n3)C(=O)C3CC(C(F)(F)F)C3)ccc2F)cc1.

What is the InChIKey of N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide?

The InChIKey is HOJGZTAAZPGLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N3O3/c1-19(2)41-24-10-7-20(8-11-24)25-18-23(9-12-26(25)32)39(28(40)21-16-22(17-21)31(34,35)36)15-5-3-4-6-27-37-29(42-38-27)30(33)13-14-30/h7-12,18-19,21-22H,3-6,13-17H2,1-2H3.

What are the key properties of N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide?

N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 591.62 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 166977156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).