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

C21H18Cl2F3N5O3 — CID 24750723

IUPACethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H18Cl2F3N5O3/c1-2-34-19(32)14-9-12(11-27)18(29-17(14)21(24,25)26)30-5-7-31(8-6-30)20(33)28-13-3-4-15(22)16(23)10-13/h3-4,9-10H,2,5-8H2,1H3,(H,28,33)
InChIKeyHPBYHCOPEWTOSZ-UHFFFAOYSA-N
MW516.31 g/mol
LogP4.81
Rot. Bonds4

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

ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24750723) has the molecular formula C21H18Cl2F3N5O3 and a molecular weight of 516.31 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24750723
Molecular FormulaC21H18Cl2F3N5O3
Molecular Weight516.31 g/mol
Exact Mass515.07
IUPAC Nameethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H18Cl2F3N5O3/c1-2-34-19(32)14-9-12(11-27)18(29-17(14)21(24,25)26)30-5-7-31(8-6-30)20(33)28-13-3-4-15(22)16(23)10-13/h3-4,9-10H,2,5-8H2,1H3,(H,28,33)
InChIKeyHPBYHCOPEWTOSZ-UHFFFAOYSA-N
XLogP4.81
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.31
LogP ≤ 54.81
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-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24750723) is ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is HPBYHCOPEWTOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N5O3/c1-2-34-19(32)14-9-12(11-27)18(29-17(14)21(24,25)26)30-5-7-31(8-6-30)20(33)28-13-3-4-15(22)16(23)10-13/h3-4,9-10H,2,5-8H2,1H3,(H,28,33).
What are the key properties of ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 516.31 g/mol, XLogP of 4.81, 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-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24750723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).