4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide

C33H27F4N3O3 — CID 146506675

About 4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide

4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide (PubChem CID 146506675) has the molecular formula C33H27F4N3O3 and a molecular weight of 589.59 g/mol. Its IUPAC name is 4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide
• PubChem CID: 146506675
• Molecular Formula: C33H27F4N3O3
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.20
• IUPAC Name: 4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide
• SMILES: COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4F)nn3C(C)c3ccc(C(=O)NCCC=O)cc3)ccc2c1
• InChI: InChI=1S/C33H27F4N3O3/c1-20(21-4-6-22(7-5-21)32(42)38-14-3-15-41)40-31(25-9-8-24-17-27(43-2)12-10-23(24)16-25)19-30(39-40)28-18-26(33(35,36)37)11-13-29(28)34/h4-13,15-20H,3,14H2,1-2H3,(H,38,42)
• InChIKey: FZNATGHUSXOHFN-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide?

The IUPAC name of 4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide (CID 146506675) is 4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide.

What is the SMILES notation for 4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide?

The canonical SMILES for 4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide is COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4F)nn3C(C)c3ccc(C(=O)NCCC=O)cc3)ccc2c1.

What is the InChIKey of 4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide?

The InChIKey is FZNATGHUSXOHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F4N3O3/c1-20(21-4-6-22(7-5-21)32(42)38-14-3-15-41)40-31(25-9-8-24-17-27(43-2)12-10-23(24)16-25)19-30(39-40)28-18-26(33(35,36)37)11-13-29(28)34/h4-13,15-20H,3,14H2,1-2H3,(H,38,42).

What are the key properties of 4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide?

4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide has a molecular weight of 589.59 g/mol, XLogP of 7.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide is sourced from PubChem (CID 146506675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).