1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one

C25H29Cl2F4N3O — CID 46209187

About 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one (PubChem CID 46209187) has the molecular formula C25H29Cl2F4N3O and a molecular weight of 534.43 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one
• PubChem CID: 46209187
• Molecular Formula: C25H29Cl2F4N3O
• Molecular Weight: 534.43 g/mol
• Exact Mass: 533.16
• IUPAC Name: 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one
• SMILES: CNCCCCC(=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/C25H29Cl2F4N3O/c1-32-10-4-3-5-24(35)34-14-18(17-7-9-20(26)21(27)12-17)23(15-34)33(2)13-16-6-8-19(22(28)11-16)25(29,30)31/h6-9,11-12,18,23,32H,3-5,10,13-15H2,1-2H3/t18-,23+/m1/s1
• InChIKey: PXBVBQPUDOPWAT-JPYJTQIMSA-N
• XLogP: 5.97
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.43
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
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 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one?

The IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one (CID 46209187) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one.

What is the SMILES notation for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one?

The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one is CNCCCCC(=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 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one?

The InChIKey is PXBVBQPUDOPWAT-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H29Cl2F4N3O/c1-32-10-4-3-5-24(35)34-14-18(17-7-9-20(26)21(27)12-17)23(15-34)33(2)13-16-6-8-19(22(28)11-16)25(29,30)31/h6-9,11-12,18,23,32H,3-5,10,13-15H2,1-2H3/t18-,23+/m1/s1.

What are the key properties of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one?

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one has a molecular weight of 534.43 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one is sourced from PubChem (CID 46209187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).