2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

C23H23F3N4O5S — CID 15983674

IUPAC2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)cc1C(=O)OCC(F)(F)F
InChIInChI=1S/C23H23F3N4O5S/c1-15-19(22(32)35-14-23(24,25)26)11-18(12-27)20(28-15)30-9-7-17(8-10-30)21(31)29-36(33,34)13-16-5-3-2-4-6-16/h2-6,11,17H,7-10,13-14H2,1H3,(H,29,31)
InChIKeyGNRNQOQWCLJMFS-UHFFFAOYSA-N
MW524.52 g/mol
LogP2.84
Rot. Bonds7

About 2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 15983674) has the molecular formula C23H23F3N4O5S and a molecular weight of 524.52 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID15983674
Molecular FormulaC23H23F3N4O5S
Molecular Weight524.52 g/mol
Exact Mass524.13
IUPAC Name2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)cc1C(=O)OCC(F)(F)F
InChIInChI=1S/C23H23F3N4O5S/c1-15-19(22(32)35-14-23(24,25)26)11-18(12-27)20(28-15)30-9-7-17(8-10-30)21(31)29-36(33,34)13-16-5-3-2-4-6-16/h2-6,11,17H,7-10,13-14H2,1H3,(H,29,31)
InChIKeyGNRNQOQWCLJMFS-UHFFFAOYSA-N
XLogP2.84
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 15983674) is 2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is Cc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)cc1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is GNRNQOQWCLJMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O5S/c1-15-19(22(32)35-14-23(24,25)26)11-18(12-27)20(28-15)30-9-7-17(8-10-30)21(31)29-36(33,34)13-16-5-3-2-4-6-16/h2-6,11,17H,7-10,13-14H2,1H3,(H,29,31).
What are the key properties of 2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 524.52 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 15983674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).