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

C30H27ClF3N3O4 — CID 59632293

About methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)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-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 59632293) has the molecular formula C30H27ClF3N3O4 and a molecular weight of 586.01 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-methoxyphenyl)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-methoxyphenyl)pyrrolidine-3-carboxylate
• PubChem CID: 59632293
• Molecular Formula: C30H27ClF3N3O4
• Molecular Weight: 586.01 g/mol
• Exact Mass: 585.16
• IUPAC Name: methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)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(OC)cc1
• InChI: InChI=1S/C30H27ClF3N3O4/c1-40-21-13-11-18(12-14-21)22-16-37(17-23(22)29(39)41-2)28(38)20-9-7-19(8-10-20)26(15-27(35)30(32,33)34)36-25-6-4-3-5-24(25)31/h3-15,22-23H,16-17,35H2,1-2H3/b27-15-,36-26+/t22-,23+/m0/s1
• InChIKey: QEPJWAZZTONFOD-MEMWSJQMSA-N
• XLogP: 5.90
• TPSA: 94.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.01
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)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-methoxyphenyl)pyrrolidine-3-carboxylate (CID 59632293) is methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)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-methoxyphenyl)pyrrolidine-3-carboxylate?

The InChIKey is QEPJWAZZTONFOD-MEMWSJQMSA-N. The full InChI is InChI=1S/C30H27ClF3N3O4/c1-40-21-13-11-18(12-14-21)22-16-37(17-23(22)29(39)41-2)28(38)20-9-7-19(8-10-20)26(15-27(35)30(32,33)34)36-25-6-4-3-5-24(25)31/h3-15,22-23H,16-17,35H2,1-2H3/b27-15-,36-26+/t22-,23+/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-methoxyphenyl)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-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 586.01 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59632293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).