methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate

C20H19F3N4O6 — CID 167180087

IUPACmethyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate
SMILES[H]/N=C/c1c(NC2CCCCO2)ccc(C(F)(F)F)c1Oc1nccc(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C20H19F3N4O6/c1-31-19(28)11-7-8-25-18(16(11)27(29)30)33-17-12(10-24)14(6-5-13(17)20(21,22)23)26-15-4-2-3-9-32-15/h5-8,10,15,24,26H,2-4,9H2,1H3/b24-10+
InChIKeyJTYXVZLPSBLZDP-YSURURNPSA-N
MW468.39 g/mol
LogP4.52
Rot. Bonds7

About methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate

methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate (PubChem CID 167180087) has the molecular formula C20H19F3N4O6 and a molecular weight of 468.39 g/mol. Its IUPAC name is methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate
PubChem CID167180087
Molecular FormulaC20H19F3N4O6
Molecular Weight468.39 g/mol
Exact Mass468.13
IUPAC Namemethyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate
SMILES[H]/N=C/c1c(NC2CCCCO2)ccc(C(F)(F)F)c1Oc1nccc(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C20H19F3N4O6/c1-31-19(28)11-7-8-25-18(16(11)27(29)30)33-17-12(10-24)14(6-5-13(17)20(21,22)23)26-15-4-2-3-9-32-15/h5-8,10,15,24,26H,2-4,9H2,1H3/b24-10+
InChIKeyJTYXVZLPSBLZDP-YSURURNPSA-N
XLogP4.52
TPSA136.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate (CID 167180087) is methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate is [H]/N=C/c1c(NC2CCCCO2)ccc(C(F)(F)F)c1Oc1nccc(C(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate?
The InChIKey is JTYXVZLPSBLZDP-YSURURNPSA-N. The full InChI is InChI=1S/C20H19F3N4O6/c1-31-19(28)11-7-8-25-18(16(11)27(29)30)33-17-12(10-24)14(6-5-13(17)20(21,22)23)26-15-4-2-3-9-32-15/h5-8,10,15,24,26H,2-4,9H2,1H3/b24-10+.
What are the key properties of methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate?
methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate has a molecular weight of 468.39 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate is sourced from PubChem (CID 167180087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).