methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

C30H24ClF6N3O3 — CID 59632357

About methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 59632357) has the molecular formula C30H24ClF6N3O3 and a molecular weight of 623.98 g/mol. Its IUPAC name is methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
• PubChem CID: 59632357
• Molecular Formula: C30H24ClF6N3O3
• Molecular Weight: 623.98 g/mol
• Exact Mass: 623.14
• IUPAC Name: methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@@H]1CN(C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)C[C@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H24ClF6N3O3/c1-43-28(42)22-16-40(15-21(22)17-10-12-20(13-11-17)29(32,33)34)27(41)19-8-6-18(7-9-19)25(14-26(38)30(35,36)37)39-24-5-3-2-4-23(24)31/h2-14,21-22H,15-16,38H2,1H3/b26-14-,39-25+/t21-,22+/m0/s1
• InChIKey: QGMTYFOWRTTZCM-PZWJWZRQSA-N
• XLogP: 6.91
• TPSA: 84.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.98
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (CID 59632357) is methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)C[C@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?

The InChIKey is QGMTYFOWRTTZCM-PZWJWZRQSA-N. The full InChI is InChI=1S/C30H24ClF6N3O3/c1-43-28(42)22-16-40(15-21(22)17-10-12-20(13-11-17)29(32,33)34)27(41)19-8-6-18(7-9-19)25(14-26(38)30(35,36)37)39-24-5-3-2-4-23(24)31/h2-14,21-22H,15-16,38H2,1H3/b26-14-,39-25+/t21-,22+/m0/s1.

What are the key properties of methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?

methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 623.98 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 59632357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).