[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C25H29ClF4N4O3S — CID 46207605

IUPAC[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClF4N4O3S/c1-31(14-17-3-8-21(22(27)13-17)25(28,29)30)23-16-33(15-20(23)18-4-6-19(26)7-5-18)24(35)32-9-11-34(12-10-32)38(2,36)37/h3-8,13,20,23H,9-12,14-16H2,1-2H3/t20-,23+/m1/s1
InChIKeyIZSBNPXBVGBBJX-OFNKIYASSA-N
MW577.04 g/mol
LogP4.09
Rot. Bonds5

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

[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 46207605) has the molecular formula C25H29ClF4N4O3S and a molecular weight of 577.04 g/mol. Its IUPAC name is [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID46207605
Molecular FormulaC25H29ClF4N4O3S
Molecular Weight577.04 g/mol
Exact Mass576.16
IUPAC Name[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClF4N4O3S/c1-31(14-17-3-8-21(22(27)13-17)25(28,29)30)23-16-33(15-20(23)18-4-6-19(26)7-5-18)24(35)32-9-11-34(12-10-32)38(2,36)37/h3-8,13,20,23H,9-12,14-16H2,1-2H3/t20-,23+/m1/s1
InChIKeyIZSBNPXBVGBBJX-OFNKIYASSA-N
XLogP4.09
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.04
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
((3R,4S)-3-((3,5-bis(trifluoromethyl)benzyl)(methyl)amino)-4-phenylpyrrolidin-1-yl)(4-(methylsulfonyl)piperazin-1-yl)methanone
CID 52949416
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207606
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
[(3R,4S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207480
[(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-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207727
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207846
4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile
CID 46207848
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 46207849
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 46207850
[(3S,4R)-3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207975

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 46207605) is [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is IZSBNPXBVGBBJX-OFNKIYASSA-N. The full InChI is InChI=1S/C25H29ClF4N4O3S/c1-31(14-17-3-8-21(22(27)13-17)25(28,29)30)23-16-33(15-20(23)18-4-6-19(26)7-5-18)24(35)32-9-11-34(12-10-32)38(2,36)37/h3-8,13,20,23H,9-12,14-16H2,1-2H3/t20-,23+/m1/s1.
What are the key properties of [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 577.04 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 46207605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).