3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one

C18H17ClF3N3O4S — CID 55822523

IUPAC3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(=O)[nH]1
InChIInChI=1S/C18H17ClF3N3O4S/c1-11-2-4-13(16(26)23-11)17(27)24-6-8-25(9-7-24)30(28,29)15-10-12(18(20,21)22)3-5-14(15)19/h2-5,10H,6-9H2,1H3,(H,23,26)
InChIKeyXTZYERCMAPOBGT-UHFFFAOYSA-N
MW463.87 g/mol
LogP2.50
Rot. Bonds3

About 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one

3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one (PubChem CID 55822523) has the molecular formula C18H17ClF3N3O4S and a molecular weight of 463.87 g/mol. Its IUPAC name is 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one
PubChem CID55822523
Molecular FormulaC18H17ClF3N3O4S
Molecular Weight463.87 g/mol
Exact Mass463.06
IUPAC Name3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(=O)[nH]1
InChIInChI=1S/C18H17ClF3N3O4S/c1-11-2-4-13(16(26)23-11)17(27)24-6-8-25(9-7-24)30(28,29)15-10-12(18(20,21)22)3-5-14(15)19/h2-5,10H,6-9H2,1H3,(H,23,26)
InChIKeyXTZYERCMAPOBGT-UHFFFAOYSA-N
XLogP2.50
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 17465904
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27562671
(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 119265739
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 24622280
(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 46477470
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-3-yl)methanone
CID 27020023
6-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyridin-2-one
CID 55836861
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603010
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 46477953
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
N-[1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 17496034
3-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one
CID 24608162

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one (CID 55822523) is 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one is Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(=O)[nH]1.
What is the InChIKey of 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The InChIKey is XTZYERCMAPOBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O4S/c1-11-2-4-13(16(26)23-11)17(27)24-6-8-25(9-7-24)30(28,29)15-10-12(18(20,21)22)3-5-14(15)19/h2-5,10H,6-9H2,1H3,(H,23,26).
What are the key properties of 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one?
3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one has a molecular weight of 463.87 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 55822523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).