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

C27H34Cl2F4N4O — CID 46207483

IUPAC1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propyl-methylamino]ethanone
SMILESCN(C)CCCN(C)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/C27H34Cl2F4N4O/c1-34(2)10-5-11-35(3)17-26(38)37-15-20(19-7-9-22(28)23(29)13-19)25(16-37)36(4)14-18-6-8-21(24(30)12-18)27(31,32)33/h6-9,12-13,20,25H,5,10-11,14-17H2,1-4H3/t20-,25+/m1/s1
InChIKeyGTAVJZYQQOOIDB-NLFFAJNJSA-N
MW577.49 g/mol
LogP5.46
Rot. Bonds10

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

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propyl-methylamino]ethanone (PubChem CID 46207483) has the molecular formula C27H34Cl2F4N4O and a molecular weight of 577.49 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propyl-methylamino]ethanone
PubChem CID46207483
Molecular FormulaC27H34Cl2F4N4O
Molecular Weight577.49 g/mol
Exact Mass576.20
IUPAC Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propyl-methylamino]ethanone
SMILESCN(C)CCCN(C)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/C27H34Cl2F4N4O/c1-34(2)10-5-11-35(3)17-26(38)37-15-20(19-7-9-22(28)23(29)13-19)25(16-37)36(4)14-18-6-8-21(24(30)12-18)27(31,32)33/h6-9,12-13,20,25H,5,10-11,14-17H2,1-4H3/t20-,25+/m1/s1
InChIKeyGTAVJZYQQOOIDB-NLFFAJNJSA-N
XLogP5.46
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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-[3-(dimethylamino)propyl-methylamino]ethanone?
The IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propyl-methylamino]ethanone (CID 46207483) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propyl-methylamino]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-[3-(dimethylamino)propyl-methylamino]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propyl-methylamino]ethanone is CN(C)CCCN(C)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 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propyl-methylamino]ethanone?
The InChIKey is GTAVJZYQQOOIDB-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H34Cl2F4N4O/c1-34(2)10-5-11-35(3)17-26(38)37-15-20(19-7-9-22(28)23(29)13-19)25(16-37)36(4)14-18-6-8-21(24(30)12-18)27(31,32)33/h6-9,12-13,20,25H,5,10-11,14-17H2,1-4H3/t20-,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-[3-(dimethylamino)propyl-methylamino]ethanone?
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propyl-methylamino]ethanone has a molecular weight of 577.49 g/mol, XLogP of 5.46, 10 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-[3-(dimethylamino)propyl-methylamino]ethanone is sourced from PubChem (CID 46207483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).