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

C26H29Cl2F4N3O2 — CID 46207476

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

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one (PubChem CID 46207476) has the molecular formula C26H29Cl2F4N3O2 and a molecular weight of 562.44 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
• PubChem CID: 46207476
• Molecular Formula: C26H29Cl2F4N3O2
• Molecular Weight: 562.44 g/mol
• Exact Mass: 561.16
• IUPAC Name: 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
• SMILES: CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCN2CCOCC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H29Cl2F4N3O2/c1-33(14-17-2-4-20(23(29)12-17)26(30,31)32)24-16-35(25(36)6-7-34-8-10-37-11-9-34)15-19(24)18-3-5-21(27)22(28)13-18/h2-5,12-13,19,24H,6-11,14-16H2,1H3/t19-,24+/m1/s1
• InChIKey: DLGMPWLVXWFKRO-DVECYGJZSA-N
• XLogP: 5.30
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	5.30
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]-3-morpholin-4-ylpropan-1-one?

The IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one (CID 46207476) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-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]-3-morpholin-4-ylpropan-1-one?

The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCN2CCOCC2)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]-3-morpholin-4-ylpropan-1-one?

The InChIKey is DLGMPWLVXWFKRO-DVECYGJZSA-N. The full InChI is InChI=1S/C26H29Cl2F4N3O2/c1-33(14-17-2-4-20(23(29)12-17)26(30,31)32)24-16-35(25(36)6-7-34-8-10-37-11-9-34)15-19(24)18-3-5-21(27)22(28)13-18/h2-5,12-13,19,24H,6-11,14-16H2,1H3/t19-,24+/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]-3-morpholin-4-ylpropan-1-one?

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one has a molecular weight of 562.44 g/mol, XLogP of 5.30, 7 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]-3-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 46207476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).