N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide

C24H28F3N3O — CID 40777681

About N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide

N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide (PubChem CID 40777681) has the molecular formula C24H28F3N3O and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide
• PubChem CID: 40777681
• Molecular Formula: C24H28F3N3O
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.22
• IUPAC Name: N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide
• SMILES: Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)C2CCCCC2)C1
• InChI: InChI=1S/C24H28F3N3O/c1-15-22(16(2)30(29-15)21-12-9-19(10-13-21)24(25,26)27)18-8-11-20(14-18)28-23(31)17-6-4-3-5-7-17/h8-13,17-18,20H,3-7,14H2,1-2H3,(H,28,31)/t18-,20-/m1/s1
• InChIKey: RARJPYUXDAWUBF-UYAOXDASSA-N
• XLogP: 5.62
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide?

The IUPAC name of N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide (CID 40777681) is N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide is Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)C2CCCCC2)C1.

What is the InChIKey of N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide?

The InChIKey is RARJPYUXDAWUBF-UYAOXDASSA-N. The full InChI is InChI=1S/C24H28F3N3O/c1-15-22(16(2)30(29-15)21-12-9-19(10-13-21)24(25,26)27)18-8-11-20(14-18)28-23(31)17-6-4-3-5-7-17/h8-13,17-18,20H,3-7,14H2,1-2H3,(H,28,31)/t18-,20-/m1/s1.

What are the key properties of N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide?

N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide has a molecular weight of 431.50 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide is sourced from PubChem (CID 40777681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).