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

C23H22F4N4O5S — CID 24968182

IUPAC2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)CC2)c(C#N)cc1C(=O)OCC(F)(F)F
InChIInChI=1S/C23H22F4N4O5S/c1-14-19(22(33)36-13-23(25,26)27)10-17(11-28)20(29-14)31-8-6-16(7-9-31)21(32)30-37(34,35)12-15-2-4-18(24)5-3-15/h2-5,10,16H,6-9,12-13H2,1H3,(H,30,32)
InChIKeyDFVFTMWUEZUAHK-UHFFFAOYSA-N
MW542.51 g/mol
LogP2.98
Rot. Bonds7

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

2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 24968182) has the molecular formula C23H22F4N4O5S and a molecular weight of 542.51 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
PubChem CID24968182
Molecular FormulaC23H22F4N4O5S
Molecular Weight542.51 g/mol
Exact Mass542.12
IUPAC Name2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)CC2)c(C#N)cc1C(=O)OCC(F)(F)F
InChIInChI=1S/C23H22F4N4O5S/c1-14-19(22(33)36-13-23(25,26)27)10-17(11-28)20(29-14)31-8-6-16(7-9-31)21(32)30-37(34,35)12-15-2-4-18(24)5-3-15/h2-5,10,16H,6-9,12-13H2,1H3,(H,30,32)
InChIKeyDFVFTMWUEZUAHK-UHFFFAOYSA-N
XLogP2.98
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 52.98
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 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate (CID 24968182) is 2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate is Cc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)CC2)c(C#N)cc1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is DFVFTMWUEZUAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O5S/c1-14-19(22(33)36-13-23(25,26)27)10-17(11-28)20(29-14)31-8-6-16(7-9-31)21(32)30-37(34,35)12-15-2-4-18(24)5-3-15/h2-5,10,16H,6-9,12-13H2,1H3,(H,30,32).
What are the key properties of 2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 542.51 g/mol, XLogP of 2.98, 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 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 24968182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).