ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

C20H18ClF3N4O5S2 — CID 24794679

IUPACethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O5S2/c1-2-33-19(30)13-9-12(10-25)17(26-16(13)20(22,23)24)28-7-5-11(6-8-28)18(29)27-35(31,32)15-4-3-14(21)34-15/h3-4,9,11H,2,5-8H2,1H3,(H,27,29)
InChIKeyOQMHPXPKTKSIRN-UHFFFAOYSA-N
MW550.97 g/mol
LogP3.59
Rot. Bonds6

About ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24794679) has the molecular formula C20H18ClF3N4O5S2 and a molecular weight of 550.97 g/mol. Its IUPAC name is ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24794679
Molecular FormulaC20H18ClF3N4O5S2
Molecular Weight550.97 g/mol
Exact Mass550.04
IUPAC Nameethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O5S2/c1-2-33-19(30)13-9-12(10-25)17(26-16(13)20(22,23)24)28-7-5-11(6-8-28)18(29)27-35(31,32)15-4-3-14(21)34-15/h3-4,9,11H,2,5-8H2,1H3,(H,27,29)
InChIKeyOQMHPXPKTKSIRN-UHFFFAOYSA-N
XLogP3.59
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.97
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 11620159
ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 68913842
ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24794533
ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 68911874
1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid
CID 86621587
ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2747102
ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 69402713
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate
CID 68846450
ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 24794913
ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 87609157
5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 69379324
2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 24968182

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24794679) is ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is OQMHPXPKTKSIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O5S2/c1-2-33-19(30)13-9-12(10-25)17(26-16(13)20(22,23)24)28-7-5-11(6-8-28)18(29)27-35(31,32)15-4-3-14(21)34-15/h3-4,9,11H,2,5-8H2,1H3,(H,27,29).
What are the key properties of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 550.97 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24794679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).