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

C28H24Cl2F3N3O — CID 59631705

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

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 59631705) has the molecular formula C28H24Cl2F3N3O and a molecular weight of 546.42 g/mol. Its IUPAC name is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 59631705
• Molecular Formula: C28H24Cl2F3N3O
• Molecular Weight: 546.42 g/mol
• Exact Mass: 545.12
• IUPAC Name: [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]methanone
• SMILES: N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCCC2Cc2cccc(Cl)c2)cc1)C(F)(F)F
• InChI: InChI=1S/C28H24Cl2F3N3O/c29-21-6-3-5-18(15-21)16-22-7-4-14-36(22)27(37)20-12-10-19(11-13-20)25(17-26(34)28(31,32)33)35-24-9-2-1-8-23(24)30/h1-3,5-6,8-13,15,17,22H,4,7,14,16,34H2/b26-17-,35-25+
• InChIKey: RHDINXRDNAYVEQ-DXWSHKPTSA-N
• XLogP: 7.37
• 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	546.42
LogP ≤ 5	7.37
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-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]methanone (CID 59631705) is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(3-chlorophenyl)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-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]methanone is N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCCC2Cc2cccc(Cl)c2)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-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]methanone?

The InChIKey is RHDINXRDNAYVEQ-DXWSHKPTSA-N. The full InChI is InChI=1S/C28H24Cl2F3N3O/c29-21-6-3-5-18(15-21)16-22-7-4-14-36(22)27(37)20-12-10-19(11-13-20)25(17-26(34)28(31,32)33)35-24-9-2-1-8-23(24)30/h1-3,5-6,8-13,15,17,22H,4,7,14,16,34H2/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-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]methanone?

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 546.42 g/mol, XLogP of 7.37, 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-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59631705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).