3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile

C24H24Cl2F4N4O — CID 46207484

About 3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile

3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile (PubChem CID 46207484) has the molecular formula C24H24Cl2F4N4O and a molecular weight of 531.38 g/mol. Its IUPAC name is 3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile
• PubChem CID: 46207484
• Molecular Formula: C24H24Cl2F4N4O
• Molecular Weight: 531.38 g/mol
• Exact Mass: 530.13
• IUPAC Name: 3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile
• SMILES: CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CNCCC#N)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H24Cl2F4N4O/c1-33(12-15-3-5-18(21(27)9-15)24(28,29)30)22-14-34(23(35)11-32-8-2-7-31)13-17(22)16-4-6-19(25)20(26)10-16/h3-6,9-10,17,22,32H,2,8,11-14H2,1H3/t17-,22+/m1/s1
• InChIKey: BOFAWEBCORPWOO-VGSWGCGISA-N
• XLogP: 5.08
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.38
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
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 3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile?

The IUPAC name of 3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile (CID 46207484) is 3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile.

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

The canonical SMILES for 3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CNCCC#N)C[C@@H]1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is BOFAWEBCORPWOO-VGSWGCGISA-N. The full InChI is InChI=1S/C24H24Cl2F4N4O/c1-33(12-15-3-5-18(21(27)9-15)24(28,29)30)22-14-34(23(35)11-32-8-2-7-31)13-17(22)16-4-6-19(25)20(26)10-16/h3-6,9-10,17,22,32H,2,8,11-14H2,1H3/t17-,22+/m1/s1.

What are the key properties of 3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile?

3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile has a molecular weight of 531.38 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile is sourced from PubChem (CID 46207484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).