N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

C25H29F3N4O4S — CID 58009317

IUPACN-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C25H29F3N4O4S/c1-29(23(33)19-8-10-20(11-9-19)25(26,27)28)22-17-31(16-21(22)18-6-4-3-5-7-18)24(34)30-12-14-32(15-13-30)37(2,35)36/h3-11,21-22H,12-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyHIXDFVOLCNXBMS-FCHUYYIVSA-N
MW538.59 g/mol
LogP2.94
Rot. Bonds4

About N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 58009317) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID58009317
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC NameN-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C25H29F3N4O4S/c1-29(23(33)19-8-10-20(11-9-19)25(26,27)28)22-17-31(16-21(22)18-6-4-3-5-7-18)24(34)30-12-14-32(15-13-30)37(2,35)36/h3-11,21-22H,12-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyHIXDFVOLCNXBMS-FCHUYYIVSA-N
XLogP2.94
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 67025828
[(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52943091
[(3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59312423
[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67398726
N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 143913098
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-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide
CID 143913056
[(3R,4S)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59312396
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-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
CID 87628133
[3-(4-chlorophenyl)-4-[methyl-[(4-phenylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67397784
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 59840108

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (CID 58009317) is N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is CN(C(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccccc1.
What is the InChIKey of N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is HIXDFVOLCNXBMS-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-29(23(33)19-8-10-20(11-9-19)25(26,27)28)22-17-31(16-21(22)18-6-4-3-5-7-18)24(34)30-12-14-32(15-13-30)37(2,35)36/h3-11,21-22H,12-17H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 538.59 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 58009317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).