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

C21H19F4N5O5S — CID 11570029

IUPACethyl 5-cyano-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(F)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H19F4N5O5S/c1-2-35-19(31)16-11-13(12-26)18(27-17(16)21(23,24)25)29-7-9-30(10-8-29)20(32)28-36(33,34)15-5-3-14(22)4-6-15/h3-6,11H,2,7-10H2,1H3,(H,28,32)
InChIKeyUSFSMRAJQUFCNV-UHFFFAOYSA-N
MW529.47 g/mol
LogP2.51
Rot. Bonds5

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

ethyl 5-cyano-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 11570029) has the molecular formula C21H19F4N5O5S and a molecular weight of 529.47 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID11570029
Molecular FormulaC21H19F4N5O5S
Molecular Weight529.47 g/mol
Exact Mass529.10
IUPAC Nameethyl 5-cyano-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(F)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H19F4N5O5S/c1-2-35-19(31)16-11-13(12-26)18(27-17(16)21(23,24)25)29-7-9-30(10-8-29)20(32)28-36(33,34)15-5-3-14(22)4-6-15/h3-6,11H,2,7-10H2,1H3,(H,28,32)
InChIKeyUSFSMRAJQUFCNV-UHFFFAOYSA-N
XLogP2.51
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 52.51
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)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 11570029) is ethyl 5-cyano-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(F)cc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is USFSMRAJQUFCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O5S/c1-2-35-19(31)16-11-13(12-26)18(27-17(16)21(23,24)25)29-7-9-30(10-8-29)20(32)28-36(33,34)15-5-3-14(22)4-6-15/h3-6,11H,2,7-10H2,1H3,(H,28,32).
What are the key properties of ethyl 5-cyano-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 529.47 g/mol, XLogP of 2.51, 5 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)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 11570029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).