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

C22H22F3N5O5S — CID 11706351

IUPACethyl 5-cyano-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O5S/c1-3-35-20(31)17-12-15(13-26)19(27-18(17)22(23,24)25)29-8-10-30(11-9-29)21(32)28-36(33,34)16-6-4-14(2)5-7-16/h4-7,12H,3,8-11H2,1-2H3,(H,28,32)
InChIKeyHWIBBJSFZYEVKI-UHFFFAOYSA-N
MW525.51 g/mol
LogP2.68
Rot. Bonds5

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

ethyl 5-cyano-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 11706351) has the molecular formula C22H22F3N5O5S and a molecular weight of 525.51 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID11706351
Molecular FormulaC22H22F3N5O5S
Molecular Weight525.51 g/mol
Exact Mass525.13
IUPAC Nameethyl 5-cyano-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O5S/c1-3-35-20(31)17-12-15(13-26)19(27-18(17)22(23,24)25)29-8-10-30(11-9-29)21(32)28-36(33,34)16-6-4-14(2)5-7-16/h4-7,12H,3,8-11H2,1-2H3,(H,28,32)
InChIKeyHWIBBJSFZYEVKI-UHFFFAOYSA-N
XLogP2.68
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 52.68
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-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 11706351) is ethyl 5-cyano-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is HWIBBJSFZYEVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5S/c1-3-35-20(31)17-12-15(13-26)19(27-18(17)22(23,24)25)29-8-10-30(11-9-29)21(32)28-36(33,34)16-6-4-14(2)5-7-16/h4-7,12H,3,8-11H2,1-2H3,(H,28,32).
What are the key properties of ethyl 5-cyano-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 525.51 g/mol, XLogP of 2.68, 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-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 11706351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).