1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone

C27H31Cl2F4N3O2 — CID 46208115

About 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone (PubChem CID 46208115) has the molecular formula C27H31Cl2F4N3O2 and a molecular weight of 576.46 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
• PubChem CID: 46208115
• Molecular Formula: C27H31Cl2F4N3O2
• Molecular Weight: 576.46 g/mol
• Exact Mass: 575.17
• IUPAC Name: 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
• SMILES: CC1CN(CC(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC(C)O1
• InChI: InChI=1S/C27H31Cl2F4N3O2/c1-16-10-35(11-17(2)38-16)15-26(37)36-13-20(19-5-7-22(28)23(29)9-19)25(14-36)34(3)12-18-4-6-21(24(30)8-18)27(31,32)33/h4-9,16-17,20,25H,10-15H2,1-3H3/t16?,17?,20-,25+/m1/s1
• InChIKey: QTDMIWDAWBUGNQ-MRYZEGIVSA-N
• XLogP: 5.69
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.46
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]-2-(2,6-dimethylmorpholin-4-yl)ethanone?

The IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone (CID 46208115) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone.

What is the SMILES notation for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone?

The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone is CC1CN(CC(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC(C)O1.

What is the InChIKey of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone?

The InChIKey is QTDMIWDAWBUGNQ-MRYZEGIVSA-N. The full InChI is InChI=1S/C27H31Cl2F4N3O2/c1-16-10-35(11-17(2)38-16)15-26(37)36-13-20(19-5-7-22(28)23(29)9-19)25(14-36)34(3)12-18-4-6-21(24(30)8-18)27(31,32)33/h4-9,16-17,20,25H,10-15H2,1-3H3/t16?,17?,20-,25+/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]-2-(2,6-dimethylmorpholin-4-yl)ethanone?

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone has a molecular weight of 576.46 g/mol, XLogP of 5.69, 6 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]-2-(2,6-dimethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 46208115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).