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

C21H20F3N5O3 — CID 2746549

IUPACethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H20F3N5O3/c1-2-32-19(30)16-12-14(13-25)18(27-17(16)21(22,23)24)28-8-10-29(11-9-28)20(31)26-15-6-4-3-5-7-15/h3-7,12H,2,8-11H2,1H3,(H,26,31)
InChIKeyFITGQXXEPJPWLF-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.50
Rot. Bonds4

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

ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2746549) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2746549
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Nameethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H20F3N5O3/c1-2-32-19(30)16-12-14(13-25)18(27-17(16)21(22,23)24)28-8-10-29(11-9-28)20(31)26-15-6-4-3-5-7-15/h3-7,12H,2,8-11H2,1H3,(H,26,31)
InChIKeyFITGQXXEPJPWLF-UHFFFAOYSA-N
XLogP3.50
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 2746549) is ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is FITGQXXEPJPWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-2-32-19(30)16-12-14(13-25)18(27-17(16)21(22,23)24)28-8-10-29(11-9-28)20(31)26-15-6-4-3-5-7-15/h3-7,12H,2,8-11H2,1H3,(H,26,31).
What are the key properties of ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 447.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2746549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).