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

C38H36F3N3O4 — CID 143445951

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

4-[1-[3-[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide (PubChem CID 143445951) has the molecular formula C38H36F3N3O4 and a molecular weight of 655.72 g/mol. Its IUPAC name is 4-[1-[3-[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[3-[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide
• PubChem CID: 143445951
• Molecular Formula: C38H36F3N3O4
• Molecular Weight: 655.72 g/mol
• Exact Mass: 655.27
• IUPAC Name: 4-[1-[3-[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide
• SMILES: COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4OC4CCCC4)nn3C(C)c3ccc(C(=O)NCCC=O)cc3)ccc2c1
• InChI: InChI=1S/C38H36F3N3O4/c1-24(25-8-10-26(11-9-25)37(46)42-18-5-19-45)44-35(29-13-12-28-21-32(47-2)16-14-27(28)20-29)23-34(43-44)33-22-30(38(39,40)41)15-17-36(33)48-31-6-3-4-7-31/h8-17,19-24,31H,3-7,18H2,1-2H3,(H,42,46)
• InChIKey: PSBLPCXMKYVDDD-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.72
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-cyclopentyloxy-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide?

The IUPAC name of 4-[1-[3-[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide (CID 143445951) is 4-[1-[3-[2-cyclopentyloxy-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-cyclopentyloxy-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide?

The canonical SMILES for 4-[1-[3-[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide is COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4OC4CCCC4)nn3C(C)c3ccc(C(=O)NCCC=O)cc3)ccc2c1.

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

The InChIKey is PSBLPCXMKYVDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F3N3O4/c1-24(25-8-10-26(11-9-25)37(46)42-18-5-19-45)44-35(29-13-12-28-21-32(47-2)16-14-27(28)20-29)23-34(43-44)33-22-30(38(39,40)41)15-17-36(33)48-31-6-3-4-7-31/h8-17,19-24,31H,3-7,18H2,1-2H3,(H,42,46).

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

4-[1-[3-[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide has a molecular weight of 655.72 g/mol, XLogP of 8.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide is sourced from PubChem (CID 143445951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).