4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C17H20F3N3O4S — CID 42650720

IUPAC4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCN(C(=O)C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C17H20F3N3O4S/c1-28(26,27)22-7-5-21(6-8-22)16(25)12-9-15(24)23(11-12)14-4-2-3-13(10-14)17(18,19)20/h2-4,10,12H,5-9,11H2,1H3
InChIKeyDLQXVYKYZMDTMI-UHFFFAOYSA-N
MW419.43 g/mol
LogP1.16
Rot. Bonds3

About 4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 42650720) has the molecular formula C17H20F3N3O4S and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID42650720
Molecular FormulaC17H20F3N3O4S
Molecular Weight419.43 g/mol
Exact Mass419.11
IUPAC Name4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCN(C(=O)C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C17H20F3N3O4S/c1-28(26,27)22-7-5-21(6-8-22)16(25)12-9-15(24)23(11-12)14-4-2-3-13(10-14)17(18,19)20/h2-4,10,12H,5-9,11H2,1H3
InChIKeyDLQXVYKYZMDTMI-UHFFFAOYSA-N
XLogP1.16
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-(3-chlorophenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 29134624
1-phenyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 46687087
4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 46550511
1-(3,4-dimethylphenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 17082382
N-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 55655263
4-[4-(4-hydroxybenzoyl)piperidine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 42936807
1-(4-methoxyphenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42650428
4-(2-ethylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 113188642
1-(3-ethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 43058046
(4R)-1-(3-chlorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42582568
1-(3-chlorophenyl)-4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 43058688
1-(3-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 17120609

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 42650720) is 4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is CS(=O)(=O)N1CCN(C(=O)C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is DLQXVYKYZMDTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4S/c1-28(26,27)22-7-5-21(6-8-22)16(25)12-9-15(24)23(11-12)14-4-2-3-13(10-14)17(18,19)20/h2-4,10,12H,5-9,11H2,1H3.
What are the key properties of 4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 419.43 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 42650720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).