3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate

C25H29Cl2F4N3O2 — CID 59312421

About 3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate

3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate (PubChem CID 59312421) has the molecular formula C25H29Cl2F4N3O2 and a molecular weight of 550.42 g/mol. Its IUPAC name is 3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate
• PubChem CID: 59312421
• Molecular Formula: C25H29Cl2F4N3O2
• Molecular Weight: 550.42 g/mol
• Exact Mass: 549.16
• IUPAC Name: 3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate
• SMILES: CN(C)CCCOC(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1
• InChI: InChI=1S/C25H29Cl2F4N3O2/c1-32(2)9-4-10-36-24(35)34-14-18(17-6-8-20(26)21(27)12-17)23(15-34)33(3)13-16-5-7-19(22(28)11-16)25(29,30)31/h5-8,11-12,18,23H,4,9-10,13-15H2,1-3H3/t18-,23+/m1/s1
• InChIKey: BCGLKQULOYFXTE-JPYJTQIMSA-N
• XLogP: 6.14
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate?

The IUPAC name of 3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate (CID 59312421) is 3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for 3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for 3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate is CN(C)CCCOC(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1.

What is the InChIKey of 3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate?

The InChIKey is BCGLKQULOYFXTE-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H29Cl2F4N3O2/c1-32(2)9-4-10-36-24(35)34-14-18(17-6-8-20(26)21(27)12-17)23(15-34)33(3)13-16-5-7-19(22(28)11-16)25(29,30)31/h5-8,11-12,18,23H,4,9-10,13-15H2,1-3H3/t18-,23+/m1/s1.

What are the key properties of 3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate?

3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 550.42 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59312421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).