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

C28H33Cl2F4N3O2 — CID 46209290

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

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one (PubChem CID 46209290) has the molecular formula C28H33Cl2F4N3O2 and a molecular weight of 590.49 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-morpholin-4-ylpentan-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-morpholin-4-ylpentan-1-one
• PubChem CID: 46209290
• Molecular Formula: C28H33Cl2F4N3O2
• Molecular Weight: 590.49 g/mol
• Exact Mass: 589.19
• IUPAC Name: 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one
• SMILES: CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCN2CCOCC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H33Cl2F4N3O2/c1-35(16-19-5-7-22(25(31)14-19)28(32,33)34)26-18-37(17-21(26)20-6-8-23(29)24(30)15-20)27(38)4-2-3-9-36-10-12-39-13-11-36/h5-8,14-15,21,26H,2-4,9-13,16-18H2,1H3/t21-,26+/m1/s1
• InChIKey: SMDJZGHXQXARIZ-RLWLMLJZSA-N
• XLogP: 6.08
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.49
LogP ≤ 5	6.08
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 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-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-morpholin-4-ylpentan-1-one (CID 46209290) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-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-morpholin-4-ylpentan-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-morpholin-4-ylpentan-1-one is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCN2CCOCC2)C[C@@H]1c1ccc(Cl)c(Cl)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-morpholin-4-ylpentan-1-one?

The InChIKey is SMDJZGHXQXARIZ-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H33Cl2F4N3O2/c1-35(16-19-5-7-22(25(31)14-19)28(32,33)34)26-18-37(17-21(26)20-6-8-23(29)24(30)15-20)27(38)4-2-3-9-36-10-12-39-13-11-36/h5-8,14-15,21,26H,2-4,9-13,16-18H2,1H3/t21-,26+/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-morpholin-4-ylpentan-1-one?

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one has a molecular weight of 590.49 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 46209290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).