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

C21H18F4N6O5 — CID 68910645

IUPACethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H18F4N6O5/c1-2-36-19(32)14-9-12(11-26)18(28-17(14)21(23,24)25)29-5-7-30(8-6-29)20(33)27-13-3-4-15(22)16(10-13)31(34)35/h3-4,9-10H,2,5-8H2,1H3,(H,27,33)
InChIKeyFXVSHFNGPYWBBH-UHFFFAOYSA-N
MW510.40 g/mol
LogP3.55
Rot. Bonds5

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

ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 68910645) has the molecular formula C21H18F4N6O5 and a molecular weight of 510.40 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID68910645
Molecular FormulaC21H18F4N6O5
Molecular Weight510.40 g/mol
Exact Mass510.13
IUPAC Nameethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H18F4N6O5/c1-2-36-19(32)14-9-12(11-26)18(28-17(14)21(23,24)25)29-5-7-30(8-6-29)20(33)27-13-3-4-15(22)16(10-13)31(34)35/h3-4,9-10H,2,5-8H2,1H3,(H,27,33)
InChIKeyFXVSHFNGPYWBBH-UHFFFAOYSA-N
XLogP3.55
TPSA141.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 53.55
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-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 68910645) is ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is FXVSHFNGPYWBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O5/c1-2-36-19(32)14-9-12(11-26)18(28-17(14)21(23,24)25)29-5-7-30(8-6-29)20(33)27-13-3-4-15(22)16(10-13)31(34)35/h3-4,9-10H,2,5-8H2,1H3,(H,27,33).
What are the key properties of ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 510.40 g/mol, XLogP of 3.55, 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-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 68910645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).