N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C₂₃H₂₉F₃N₄O₄S — CID 158858702

About N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 158858702) has the molecular formula C₂₃H₂₉F₃N₄O₄S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 158858702
• Molecular Formula: C₂₃H₂₉F₃N₄O₄S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.19
• IUPAC Name: N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CCCS(=O)(=O)C1CCN(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1
• InChI: InChI=1S/C23H29F3N4O4S/c1-2-15-35(33,34)18-10-13-29(14-11-18)20(31)9-6-12-27-22(32)19-16-30(17-7-4-3-5-8-17)28-21(19)23(24,25)26/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H,27,32)
• InChIKey: JAJREIDAGUITTM-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 158858702) is N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCCS(=O)(=O)C1CCN(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is JAJREIDAGUITTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O4S/c1-2-15-35(33,34)18-10-13-29(14-11-18)20(31)9-6-12-27-22(32)19-16-30(17-7-4-3-5-8-17)28-21(19)23(24,25)26/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H,27,32).

What are the key properties of N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 158858702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158858702 — identifiers, structure, computed properties (public domain)

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