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

C26H29F3N4 — CID 40777668

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

4-[[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline (PubChem CID 40777668) has the molecular formula C26H29F3N4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 4-[[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline
• PubChem CID: 40777668
• Molecular Formula: C26H29F3N4
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.23
• IUPAC Name: 4-[[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline
• SMILES: Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(N(C)C)cc2)C1
• InChI: InChI=1S/C26H29F3N4/c1-17-25(18(2)33(31-17)24-13-8-21(9-14-24)26(27,28)29)20-7-10-22(15-20)30-16-19-5-11-23(12-6-19)32(3)4/h5-14,20,22,30H,15-16H2,1-4H3/t20-,22-/m1/s1
• InChIKey: PHCHWQRLXLGKBX-IFMALSPDSA-N
• XLogP: 5.78
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline (CID 40777668) is 4-[[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline.

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

The canonical SMILES for 4-[[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline is Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(N(C)C)cc2)C1.

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

The InChIKey is PHCHWQRLXLGKBX-IFMALSPDSA-N. The full InChI is InChI=1S/C26H29F3N4/c1-17-25(18(2)33(31-17)24-13-8-21(9-14-24)26(27,28)29)20-7-10-22(15-20)30-16-19-5-11-23(12-6-19)32(3)4/h5-14,20,22,30H,15-16H2,1-4H3/t20-,22-/m1/s1.

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

4-[[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 454.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 40777668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).