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

C25H26Cl2F4N4O — CID 46207485

IUPAC3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
SMILESCN(CCC#N)CC(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C25H26Cl2F4N4O/c1-33(9-3-8-32)15-24(36)35-13-18(17-5-7-20(26)21(27)11-17)23(14-35)34(2)12-16-4-6-19(22(28)10-16)25(29,30)31/h4-7,10-11,18,23H,3,9,12-15H2,1-2H3/t18-,23+/m1/s1
InChIKeyOLUMFJHDVIUFPS-JPYJTQIMSA-N
MW545.41 g/mol
LogP5.42
Rot. Bonds8

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

3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile (PubChem CID 46207485) has the molecular formula C25H26Cl2F4N4O and a molecular weight of 545.41 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]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
PubChem CID46207485
Molecular FormulaC25H26Cl2F4N4O
Molecular Weight545.41 g/mol
Exact Mass544.14
IUPAC Name3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
SMILESCN(CCC#N)CC(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C25H26Cl2F4N4O/c1-33(9-3-8-32)15-24(36)35-13-18(17-5-7-20(26)21(27)11-17)23(14-35)34(2)12-16-4-6-19(22(28)10-16)25(29,30)31/h4-7,10-11,18,23H,3,9,12-15H2,1-2H3/t18-,23+/m1/s1
InChIKeyOLUMFJHDVIUFPS-JPYJTQIMSA-N
XLogP5.42
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.41
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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]-methylamino]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]-methylamino]propanenitrile (CID 46207485) is 3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]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]-methylamino]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]-methylamino]propanenitrile is CN(CCC#N)CC(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)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]-methylamino]propanenitrile?
The InChIKey is OLUMFJHDVIUFPS-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H26Cl2F4N4O/c1-33(9-3-8-32)15-24(36)35-13-18(17-5-7-20(26)21(27)11-17)23(14-35)34(2)12-16-4-6-19(22(28)10-16)25(29,30)31/h4-7,10-11,18,23H,3,9,12-15H2,1-2H3/t18-,23+/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]-methylamino]propanenitrile?
3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile has a molecular weight of 545.41 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 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]-methylamino]propanenitrile is sourced from PubChem (CID 46207485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).