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

C23H22F4N4O5S — CID 24794613

IUPACethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C23H22F4N4O5S/c1-2-36-22(33)18-11-16(12-28)20(29-19(18)23(25,26)27)31-9-7-15(8-10-31)21(32)30-37(34,35)13-14-3-5-17(24)6-4-14/h3-6,11,15H,2,7-10,13H2,1H3,(H,30,32)
InChIKeyZKRINNSKLLABDY-UHFFFAOYSA-N
MW542.51 g/mol
LogP3.15
Rot. Bonds7

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

ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24794613) has the molecular formula C23H22F4N4O5S and a molecular weight of 542.51 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24794613
Molecular FormulaC23H22F4N4O5S
Molecular Weight542.51 g/mol
Exact Mass542.12
IUPAC Nameethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C23H22F4N4O5S/c1-2-36-22(33)18-11-16(12-28)20(29-19(18)23(25,26)27)31-9-7-15(8-10-31)21(32)30-37(34,35)13-14-3-5-17(24)6-4-14/h3-6,11,15H,2,7-10,13H2,1H3,(H,30,32)
InChIKeyZKRINNSKLLABDY-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24794613) is ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ZKRINNSKLLABDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O5S/c1-2-36-22(33)18-11-16(12-28)20(29-19(18)23(25,26)27)31-9-7-15(8-10-31)21(32)30-37(34,35)13-14-3-5-17(24)6-4-14/h3-6,11,15H,2,7-10,13H2,1H3,(H,30,32).
What are the key properties of ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 542.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24794613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).