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

C21H19F3N6O5 — CID 24752708

IUPACethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H19F3N6O5/c1-2-35-19(31)16-10-13(12-25)18(27-17(16)21(22,23)24)28-6-8-29(9-7-28)20(32)26-14-4-3-5-15(11-14)30(33)34/h3-5,10-11H,2,6-9H2,1H3,(H,26,32)
InChIKeyJHHCMWUDRIUKAJ-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.41
Rot. Bonds5

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

ethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24752708) has the molecular formula C21H19F3N6O5 and a molecular weight of 492.41 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24752708
Molecular FormulaC21H19F3N6O5
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Nameethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H19F3N6O5/c1-2-35-19(31)16-10-13(12-25)18(27-17(16)21(22,23)24)28-6-8-29(9-7-28)20(32)26-14-4-3-5-15(11-14)30(33)34/h3-5,10-11H,2,6-9H2,1H3,(H,26,32)
InChIKeyJHHCMWUDRIUKAJ-UHFFFAOYSA-N
XLogP3.41
TPSA141.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24752708) is ethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is JHHCMWUDRIUKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O5/c1-2-35-19(31)16-10-13(12-25)18(27-17(16)21(22,23)24)28-6-8-29(9-7-28)20(32)26-14-4-3-5-15(11-14)30(33)34/h3-5,10-11H,2,6-9H2,1H3,(H,26,32).
What are the key properties of ethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 492.41 g/mol, XLogP of 3.41, 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-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24752708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).