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

C21H19ClF3N5O3 — CID 2746550

IUPACethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H19ClF3N5O3/c1-2-33-19(31)16-11-13(12-26)18(28-17(16)21(23,24)25)29-7-9-30(10-8-29)20(32)27-15-5-3-14(22)4-6-15/h3-6,11H,2,7-10H2,1H3,(H,27,32)
InChIKeyIJMCFIRGRAKECE-UHFFFAOYSA-N
MW481.86 g/mol
LogP4.16
Rot. Bonds4

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

ethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2746550) has the molecular formula C21H19ClF3N5O3 and a molecular weight of 481.86 g/mol. Its IUPAC name is ethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2746550
Molecular FormulaC21H19ClF3N5O3
Molecular Weight481.86 g/mol
Exact Mass481.11
IUPAC Nameethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H19ClF3N5O3/c1-2-33-19(31)16-11-13(12-26)18(28-17(16)21(23,24)25)29-7-9-30(10-8-29)20(32)27-15-5-3-14(22)4-6-15/h3-6,11H,2,7-10H2,1H3,(H,27,32)
InChIKeyIJMCFIRGRAKECE-UHFFFAOYSA-N
XLogP4.16
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 2746550) is ethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is IJMCFIRGRAKECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3/c1-2-33-19(31)16-11-13(12-26)18(28-17(16)21(23,24)25)29-7-9-30(10-8-29)20(32)27-15-5-3-14(22)4-6-15/h3-6,11H,2,7-10H2,1H3,(H,27,32).
What are the key properties of ethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 481.86 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2746550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).