1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-(3H-pyrrol-3-yl)hexan-1-one

C29H31Cl2F4N3O — CID 162559641

About 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-(3H-pyrrol-3-yl)hexan-1-one

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-(3H-pyrrol-3-yl)hexan-1-one (PubChem CID 162559641) has the molecular formula C29H31Cl2F4N3O and a molecular weight of 584.49 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-(3H-pyrrol-3-yl)hexan-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-(3H-pyrrol-3-yl)hexan-1-one
• PubChem CID: 162559641
• Molecular Formula: C29H31Cl2F4N3O
• Molecular Weight: 584.49 g/mol
• Exact Mass: 583.18
• IUPAC Name: 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-(3H-pyrrol-3-yl)hexan-1-one
• SMILES: CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCCC2C=CN=C2)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H31Cl2F4N3O/c1-37(16-20-7-9-23(26(32)13-20)29(33,34)35)27-18-38(17-22(27)21-8-10-24(30)25(31)14-21)28(39)6-4-2-3-5-19-11-12-36-15-19/h7-15,19,22,27H,2-6,16-18H2,1H3/t19?,22-,27+/m1/s1
• InChIKey: UYMIULFHTTVJKP-IXJTZTJCSA-N
• XLogP: 7.74
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.49
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
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]-6-(3H-pyrrol-3-yl)hexan-1-one?

The IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-(3H-pyrrol-3-yl)hexan-1-one (CID 162559641) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-(3H-pyrrol-3-yl)hexan-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]-6-(3H-pyrrol-3-yl)hexan-1-one?

The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-(3H-pyrrol-3-yl)hexan-1-one is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCCC2C=CN=C2)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]-6-(3H-pyrrol-3-yl)hexan-1-one?

The InChIKey is UYMIULFHTTVJKP-IXJTZTJCSA-N. The full InChI is InChI=1S/C29H31Cl2F4N3O/c1-37(16-20-7-9-23(26(32)13-20)29(33,34)35)27-18-38(17-22(27)21-8-10-24(30)25(31)14-21)28(39)6-4-2-3-5-19-11-12-36-15-19/h7-15,19,22,27H,2-6,16-18H2,1H3/t19?,22-,27+/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]-6-(3H-pyrrol-3-yl)hexan-1-one?

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-(3H-pyrrol-3-yl)hexan-1-one has a molecular weight of 584.49 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 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]-6-(3H-pyrrol-3-yl)hexan-1-one is sourced from PubChem (CID 162559641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).