methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate

C20H18F3IN2O5 — CID 59226082

IUPACmethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate
SMILESCCOC(=O)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ncc(I)cc1C(=O)OC
InChIInChI=1S/C20H18F3IN2O5/c1-3-31-17(28)9-16(27)26(11-12-4-6-13(7-5-12)20(21,22)23)18-15(19(29)30-2)8-14(24)10-25-18/h4-8,10H,3,9,11H2,1-2H3
InChIKeyDLKMCFDLSDTZIC-UHFFFAOYSA-N
MW550.27 g/mol
LogP3.98
Rot. Bonds7

About methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate

methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate (PubChem CID 59226082) has the molecular formula C20H18F3IN2O5 and a molecular weight of 550.27 g/mol. Its IUPAC name is methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate
PubChem CID59226082
Molecular FormulaC20H18F3IN2O5
Molecular Weight550.27 g/mol
Exact Mass550.02
IUPAC Namemethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate
SMILESCCOC(=O)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ncc(I)cc1C(=O)OC
InChIInChI=1S/C20H18F3IN2O5/c1-3-31-17(28)9-16(27)26(11-12-4-6-13(7-5-12)20(21,22)23)18-15(19(29)30-2)8-14(24)10-25-18/h4-8,10H,3,9,11H2,1-2H3
InChIKeyDLKMCFDLSDTZIC-UHFFFAOYSA-N
XLogP3.98
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate?
The IUPAC name of methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate (CID 59226082) is methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate is CCOC(=O)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ncc(I)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate?
The InChIKey is DLKMCFDLSDTZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3IN2O5/c1-3-31-17(28)9-16(27)26(11-12-4-6-13(7-5-12)20(21,22)23)18-15(19(29)30-2)8-14(24)10-25-18/h4-8,10H,3,9,11H2,1-2H3.
What are the key properties of methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate?
methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate has a molecular weight of 550.27 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-iodopyridine-3-carboxylate is sourced from PubChem (CID 59226082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).