ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate

C20H20F3N3O5S — CID 55630575

IUPACethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)nc1C
InChIInChI=1S/C20H20F3N3O5S/c1-3-31-20(28)13-4-6-15(24-12(13)2)19(27)25-8-10-26(11-9-25)32(29,30)16-7-5-14(21)17(22)18(16)23/h4-7H,3,8-11H2,1-2H3
InChIKeyJYNWVGFWTBKFNC-UHFFFAOYSA-N
MW471.46 g/mol
LogP2.13
Rot. Bonds5

About ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate

ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate (PubChem CID 55630575) has the molecular formula C20H20F3N3O5S and a molecular weight of 471.46 g/mol. Its IUPAC name is ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
PubChem CID55630575
Molecular FormulaC20H20F3N3O5S
Molecular Weight471.46 g/mol
Exact Mass471.11
IUPAC Nameethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)nc1C
InChIInChI=1S/C20H20F3N3O5S/c1-3-31-20(28)13-4-6-15(24-12(13)2)19(27)25-8-10-26(11-9-25)32(29,30)16-7-5-14(21)17(22)18(16)23/h4-7H,3,8-11H2,1-2H3
InChIKeyJYNWVGFWTBKFNC-UHFFFAOYSA-N
XLogP2.13
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55641603
ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55633073
ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
CID 55630440
ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55600898
(4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38753324
(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 112808020
ethyl 6-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55633049
[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108569889
ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55600906
ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate
CID 55641823
[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293300

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate (CID 55630575) is ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)nc1C.
What is the InChIKey of ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is JYNWVGFWTBKFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O5S/c1-3-31-20(28)13-4-6-15(24-12(13)2)19(27)25-8-10-26(11-9-25)32(29,30)16-7-5-14(21)17(22)18(16)23/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate?
ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 471.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 55630575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).