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

C24H29F3N4O — CID 40777670

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

1-cyclohexyl-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea (PubChem CID 40777670) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea
• PubChem CID: 40777670
• Molecular Formula: C24H29F3N4O
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.23
• IUPAC Name: 1-cyclohexyl-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea
• SMILES: Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)NC2CCCCC2)C1
• InChI: InChI=1S/C24H29F3N4O/c1-15-22(16(2)31(30-15)21-12-9-18(10-13-21)24(25,26)27)17-8-11-20(14-17)29-23(32)28-19-6-4-3-5-7-19/h8-13,17,19-20H,3-7,14H2,1-2H3,(H2,28,29,32)/t17-,20-/m1/s1
• InChIKey: OBHWJQWTIIRDSC-YLJYHZDGSA-N
• XLogP: 5.55
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
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 1-cyclohexyl-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea?

The IUPAC name of 1-cyclohexyl-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea (CID 40777670) is 1-cyclohexyl-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea.

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

The canonical SMILES for 1-cyclohexyl-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea is Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)NC2CCCCC2)C1.

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

The InChIKey is OBHWJQWTIIRDSC-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H29F3N4O/c1-15-22(16(2)31(30-15)21-12-9-18(10-13-21)24(25,26)27)17-8-11-20(14-17)29-23(32)28-19-6-4-3-5-7-19/h8-13,17,19-20H,3-7,14H2,1-2H3,(H2,28,29,32)/t17-,20-/m1/s1.

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

1-cyclohexyl-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea has a molecular weight of 446.52 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 40777670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).