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

C40H38ClF4N11O10 — CID 159245854

IUPACethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 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.CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c(Cl)c1
InChIInChI=1S/C21H18F4N6O5.C19H20ClN5O5/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;1-2-30-18(26)13-10-16(20)17(21-12-13)23-6-8-24(9-7-23)19(27)22-14-4-3-5-15(11-14)25(28)29/h3-4,9-10H,2,5-8H2,1H3,(H,27,33);3-5,10-12H,2,6-9H2,1H3,(H,22,27)
InChIKeyKURDHLOQZKBPNF-UHFFFAOYSA-N
MW944.26 g/mol
LogP6.72
Rot. Bonds10

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

ethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 159245854) has the molecular formula C40H38ClF4N11O10 and a molecular weight of 944.26 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID159245854
Molecular FormulaC40H38ClF4N11O10
Molecular Weight944.26 g/mol
Exact Mass943.24
IUPAC Nameethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 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.CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c(Cl)c1
InChIInChI=1S/C21H18F4N6O5.C19H20ClN5O5/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;1-2-30-18(26)13-10-16(20)17(21-12-13)23-6-8-24(9-7-23)19(27)22-14-4-3-5-15(11-14)25(28)29/h3-4,9-10H,2,5-8H2,1H3,(H,27,33);3-5,10-12H,2,6-9H2,1H3,(H,22,27)
InChIKeyKURDHLOQZKBPNF-UHFFFAOYSA-N
XLogP6.72
TPSA259.61 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.26
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 159245854) is ethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;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-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;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.CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is KURDHLOQZKBPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O5.C19H20ClN5O5/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;1-2-30-18(26)13-10-16(20)17(21-12-13)23-6-8-24(9-7-23)19(27)22-14-4-3-5-15(11-14)25(28)29/h3-4,9-10H,2,5-8H2,1H3,(H,27,33);3-5,10-12H,2,6-9H2,1H3,(H,22,27).
What are the key properties of ethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]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 944.26 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-fluoro-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 159245854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).