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

C26H30Cl2F4N4O3S — CID 46207978

IUPAC1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CN2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H30Cl2F4N4O3S/c1-33(13-17-3-5-20(23(29)11-17)26(30,31)32)24-15-35(14-19(24)18-4-6-21(27)22(28)12-18)25(37)16-34-7-9-36(10-8-34)40(2,38)39/h3-6,11-12,19,24H,7-10,13-16H2,1-2H3/t19-,24+/m1/s1
InChIKeySXIDYZBROMLDMR-DVECYGJZSA-N
MW625.52 g/mol
LogP4.15
Rot. Bonds7

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

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 46207978) has the molecular formula C26H30Cl2F4N4O3S and a molecular weight of 625.52 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-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID46207978
Molecular FormulaC26H30Cl2F4N4O3S
Molecular Weight625.52 g/mol
Exact Mass624.14
IUPAC Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CN2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H30Cl2F4N4O3S/c1-33(13-17-3-5-20(23(29)11-17)26(30,31)32)24-15-35(14-19(24)18-4-6-21(27)22(28)12-18)25(37)16-34-7-9-36(10-8-34)40(2,38)39/h3-6,11-12,19,24H,7-10,13-16H2,1-2H3/t19-,24+/m1/s1
InChIKeySXIDYZBROMLDMR-DVECYGJZSA-N
XLogP4.15
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 46207978) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-yl)ethanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CN2CCN(S(C)(=O)=O)CC2)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]-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is SXIDYZBROMLDMR-DVECYGJZSA-N. The full InChI is InChI=1S/C26H30Cl2F4N4O3S/c1-33(13-17-3-5-20(23(29)11-17)26(30,31)32)24-15-35(14-19(24)18-4-6-21(27)22(28)12-18)25(37)16-34-7-9-36(10-8-34)40(2,38)39/h3-6,11-12,19,24H,7-10,13-16H2,1-2H3/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]-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 625.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 46207978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).