4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile

C22H23F3N4O4S — CID 26766556

IUPAC4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N4O4S/c1-14-18(15(2)27-21(31)19(14)13-26)6-7-20(30)28-8-10-29(11-9-28)34(32,33)17-5-3-4-16(12-17)22(23,24)25/h3-5,12H,6-11H2,1-2H3,(H,27,31)
InChIKeySQXVEKNAQMMGMH-UHFFFAOYSA-N
MW496.51 g/mol
LogP2.35
Rot. Bonds5

About 4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile

4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile (PubChem CID 26766556) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is 4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile
PubChem CID26766556
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC Name4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N4O4S/c1-14-18(15(2)27-21(31)19(14)13-26)6-7-20(30)28-8-10-29(11-9-28)34(32,33)17-5-3-4-16(12-17)22(23,24)25/h3-5,12H,6-11H2,1-2H3,(H,27,31)
InChIKeySQXVEKNAQMMGMH-UHFFFAOYSA-N
XLogP2.35
TPSA114.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 27799950
5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 55863025
5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46559612
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067
N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanesulfonamide
CID 55605549
3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 34378609
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46664173
3-methyl-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]benzamide
CID 26870185
2-(2-chlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 52897146
1-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 167829502
2-(4-methylpiperidin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 78822372
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664294

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile (CID 26766556) is 4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile?
The InChIKey is SQXVEKNAQMMGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c1-14-18(15(2)27-21(31)19(14)13-26)6-7-20(30)28-8-10-29(11-9-28)34(32,33)17-5-3-4-16(12-17)22(23,24)25/h3-5,12H,6-11H2,1-2H3,(H,27,31).
What are the key properties of 4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile?
4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile has a molecular weight of 496.51 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 26766556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).