(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide

C23H25Cl2F4N3O2 — CID 59312418

About (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide

(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide (PubChem CID 59312418) has the molecular formula C23H25Cl2F4N3O2 and a molecular weight of 522.37 g/mol. Its IUPAC name is (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide
• PubChem CID: 59312418
• Molecular Formula: C23H25Cl2F4N3O2
• Molecular Weight: 522.37 g/mol
• Exact Mass: 521.13
• IUPAC Name: (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide
• SMILES: CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)NCCCO)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H25Cl2F4N3O2/c1-31(11-14-3-5-17(20(26)9-14)23(27,28)29)21-13-32(22(34)30-7-2-8-33)12-16(21)15-4-6-18(24)19(25)10-15/h3-6,9-10,16,21,33H,2,7-8,11-13H2,1H3,(H,30,34)/t16-,21+/m1/s1
• InChIKey: CAEPLYRKRRGBSQ-IERDGZPVSA-N
• XLogP: 5.14
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.37
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide (CID 59312418) is (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide.

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

The canonical SMILES for (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)NCCCO)C[C@@H]1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is CAEPLYRKRRGBSQ-IERDGZPVSA-N. The full InChI is InChI=1S/C23H25Cl2F4N3O2/c1-31(11-14-3-5-17(20(26)9-14)23(27,28)29)21-13-32(22(34)30-7-2-8-33)12-16(21)15-4-6-18(24)19(25)10-15/h3-6,9-10,16,21,33H,2,7-8,11-13H2,1H3,(H,30,34)/t16-,21+/m1/s1.

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

(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide has a molecular weight of 522.37 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 59312418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).