[(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C25H30ClF3N4O3S — CID 59312423

IUPAC[(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(Cc1cc(C(F)(F)F)ccc1Cl)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H30ClF3N4O3S/c1-30(15-19-14-20(25(27,28)29)8-9-22(19)26)23-17-32(16-21(23)18-6-4-3-5-7-18)24(34)31-10-12-33(13-11-31)37(2,35)36/h3-9,14,21,23H,10-13,15-17H2,1-2H3/t21-,23+/m1/s1
InChIKeyARRPGLVGWHORGX-GGAORHGYSA-N
MW559.05 g/mol
LogP3.96
Rot. Bonds5

About [(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 59312423) has the molecular formula C25H30ClF3N4O3S and a molecular weight of 559.05 g/mol. Its IUPAC name is [(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID59312423
Molecular FormulaC25H30ClF3N4O3S
Molecular Weight559.05 g/mol
Exact Mass558.17
IUPAC Name[(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(Cc1cc(C(F)(F)F)ccc1Cl)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H30ClF3N4O3S/c1-30(15-19-14-20(25(27,28)29)8-9-22(19)26)23-17-32(16-21(23)18-6-4-3-5-7-18)24(34)31-10-12-33(13-11-31)37(2,35)36/h3-9,14,21,23H,10-13,15-17H2,1-2H3/t21-,23+/m1/s1
InChIKeyARRPGLVGWHORGX-GGAORHGYSA-N
XLogP3.96
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.05
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59312396
[(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52943091
[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67398726
N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 58009317
N-methyl-N-[1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 67025828
[3-(4-chlorophenyl)-4-[methyl-[(4-phenylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67397784
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 73265457
N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 44546074
N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 143913098
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[2,3-dihydro-1-benzofuran-6-ylmethyl(methyl)amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67399700
tert-butyl N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 67026416
N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide
CID 143913056

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 59312423) is [(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(Cc1cc(C(F)(F)F)ccc1Cl)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is ARRPGLVGWHORGX-GGAORHGYSA-N. The full InChI is InChI=1S/C25H30ClF3N4O3S/c1-30(15-19-14-20(25(27,28)29)8-9-22(19)26)23-17-32(16-21(23)18-6-4-3-5-7-18)24(34)31-10-12-33(13-11-31)37(2,35)36/h3-9,14,21,23H,10-13,15-17H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of [(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 559.05 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 59312423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).