4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide

C26H31Cl2F4N5O3S — CID 45375820

IUPAC4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H31Cl2F4N5O3S/c1-33(2)41(39,40)37-10-8-35(9-11-37)25(38)36-15-19(18-5-7-21(27)22(28)13-18)24(16-36)34(3)14-17-4-6-20(23(29)12-17)26(30,31)32/h4-7,12-13,19,24H,8-11,14-16H2,1-3H3/t19-,24+/m1/s1
InChIKeyJUJBGLUKQBYVCJ-DVECYGJZSA-N
MW640.53 g/mol
LogP4.60
Rot. Bonds6

About 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 45375820) has the molecular formula C26H31Cl2F4N5O3S and a molecular weight of 640.53 g/mol. Its IUPAC name is 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID45375820
Molecular FormulaC26H31Cl2F4N5O3S
Molecular Weight640.53 g/mol
Exact Mass639.15
IUPAC Name4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H31Cl2F4N5O3S/c1-33(2)41(39,40)37-10-8-35(9-11-37)25(38)36-15-19(18-5-7-21(27)22(28)13-18)24(16-36)34(3)14-17-4-6-20(23(29)12-17)26(30,31)32/h4-7,12-13,19,24H,8-11,14-16H2,1-3H3/t19-,24+/m1/s1
InChIKeyJUJBGLUKQBYVCJ-DVECYGJZSA-N
XLogP4.60
TPSA67.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide with MolForge

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Related Compounds

[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 46208622
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207606
1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]imidazolidin-2-one
CID 15391259
4-(3,4-Dichlorophenyl)-3-methyl-4-[2-(4-phenylpiperid-1-yl)ethyl]-1-[3,5-bis(trifluoromethyl)benzyl]-imidazolidin-2-one hydrochloride
CID 21200525
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
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 46207477
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone
CID 46207478
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 46207479
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
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
[(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207604
[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207605

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 45375820) is 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is JUJBGLUKQBYVCJ-DVECYGJZSA-N. The full InChI is InChI=1S/C26H31Cl2F4N5O3S/c1-33(2)41(39,40)37-10-8-35(9-11-37)25(38)36-15-19(18-5-7-21(27)22(28)13-18)24(16-36)34(3)14-17-4-6-20(23(29)12-17)26(30,31)32/h4-7,12-13,19,24H,8-11,14-16H2,1-3H3/t19-,24+/m1/s1.
What are the key properties of 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 640.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 45375820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).