3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

C20H22F2N4O3S — CID 91925985

IUPAC3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
SMILESO=C1C(N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CCN1Cc1cccnc1
InChIInChI=1S/C20H22F2N4O3S/c21-17-4-3-16(12-18(17)22)30(28,29)26-10-8-24(9-11-26)19-5-7-25(20(19)27)14-15-2-1-6-23-13-15/h1-4,6,12-13,19H,5,7-11,14H2
InChIKeyQUZCODRBRYMLAO-UHFFFAOYSA-N
MW436.48 g/mol
LogP1.47
Rot. Bonds5

About 3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (PubChem CID 91925985) has the molecular formula C20H22F2N4O3S and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
PubChem CID91925985
Molecular FormulaC20H22F2N4O3S
Molecular Weight436.48 g/mol
Exact Mass436.14
IUPAC Name3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
SMILESO=C1C(N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CCN1Cc1cccnc1
InChIInChI=1S/C20H22F2N4O3S/c21-17-4-3-16(12-18(17)22)30(28,29)26-10-8-24(9-11-26)19-5-7-25(20(19)27)14-15-2-1-6-23-13-15/h1-4,6,12-13,19H,5,7-11,14H2
InChIKeyQUZCODRBRYMLAO-UHFFFAOYSA-N
XLogP1.47
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925989
3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925976
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925943
3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925939
3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 91913125
3-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925965
3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913089
1-(3-chloro-4-pyridinyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
CID 133352307
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine
CID 113074190
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95112775
1-(4-chlorophenyl)sulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 154834810
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (CID 91925985) is 3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is O=C1C(N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CCN1Cc1cccnc1.
What is the InChIKey of 3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The InChIKey is QUZCODRBRYMLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3S/c21-17-4-3-16(12-18(17)22)30(28,29)26-10-8-24(9-11-26)19-5-7-25(20(19)27)14-15-2-1-6-23-13-15/h1-4,6,12-13,19H,5,7-11,14H2.
What are the key properties of 3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one has a molecular weight of 436.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 91925985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).