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

C22H19F3N6O3 — CID 24752559

IUPACethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(C#N)c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H19F3N6O3/c1-2-34-20(32)17-11-15(13-27)19(29-18(17)22(23,24)25)30-6-8-31(9-7-30)21(33)28-16-5-3-4-14(10-16)12-26/h3-5,10-11H,2,6-9H2,1H3,(H,28,33)
InChIKeyROBUXNXINZJVJR-UHFFFAOYSA-N
MW472.43 g/mol
LogP3.37
Rot. Bonds4

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

ethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24752559) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24752559
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Nameethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(C#N)c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H19F3N6O3/c1-2-34-20(32)17-11-15(13-27)19(29-18(17)22(23,24)25)30-6-8-31(9-7-30)21(33)28-16-5-3-4-14(10-16)12-26/h3-5,10-11H,2,6-9H2,1H3,(H,28,33)
InChIKeyROBUXNXINZJVJR-UHFFFAOYSA-N
XLogP3.37
TPSA122.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24752559) is ethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(C#N)c3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ROBUXNXINZJVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c1-2-34-20(32)17-11-15(13-27)19(29-18(17)22(23,24)25)30-6-8-31(9-7-30)21(33)28-16-5-3-4-14(10-16)12-26/h3-5,10-11H,2,6-9H2,1H3,(H,28,33).
What are the key properties of ethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 472.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-[(3-cyanophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24752559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).