[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone

C28H24ClF4N3O — CID 59632215

About [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 59632215) has the molecular formula C28H24ClF4N3O and a molecular weight of 529.97 g/mol. Its IUPAC name is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 59632215
• Molecular Formula: C28H24ClF4N3O
• Molecular Weight: 529.97 g/mol
• Exact Mass: 529.15
• IUPAC Name: [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
• SMILES: N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCCC2Cc2ccccc2F)cc1)C(F)(F)F
• InChI: InChI=1S/C28H24ClF4N3O/c29-22-8-2-4-10-24(22)35-25(17-26(34)28(31,32)33)18-11-13-19(14-12-18)27(37)36-15-5-7-21(36)16-20-6-1-3-9-23(20)30/h1-4,6,8-14,17,21H,5,7,15-16,34H2/b26-17-,35-25+
• InChIKey: QWVOILTXWVCYMC-DXWSHKPTSA-N
• XLogP: 6.85
• TPSA: 58.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.97
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone (CID 59632215) is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone is N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCCC2Cc2ccccc2F)cc1)C(F)(F)F.

What is the InChIKey of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?

The InChIKey is QWVOILTXWVCYMC-DXWSHKPTSA-N. The full InChI is InChI=1S/C28H24ClF4N3O/c29-22-8-2-4-10-24(22)35-25(17-26(34)28(31,32)33)18-11-13-19(14-12-18)27(37)36-15-5-7-21(36)16-20-6-1-3-9-23(20)30/h1-4,6,8-14,17,21H,5,7,15-16,34H2/b26-17-,35-25+.

What are the key properties of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 529.97 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-fluorophenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59632215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).