[benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C21H22F3N3O5 — CID 89427904

IUPAC[benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCN(NC(=O)c1ccccc1)OC(=O)c1cnc(OCC(F)(F)F)c(C2CCOCC2)c1
InChIInChI=1S/C21H22F3N3O5/c1-27(26-18(28)15-5-3-2-4-6-15)32-20(29)16-11-17(14-7-9-30-10-8-14)19(25-12-16)31-13-21(22,23)24/h2-6,11-12,14H,7-10,13H2,1H3,(H,26,28)
InChIKeyHQLWSVRZDXIIFQ-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.27
Rot. Bonds7

About [benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

[benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 89427904) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is [benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name[benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID89427904
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name[benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCN(NC(=O)c1ccccc1)OC(=O)c1cnc(OCC(F)(F)F)c(C2CCOCC2)c1
InChIInChI=1S/C21H22F3N3O5/c1-27(26-18(28)15-5-3-2-4-6-15)32-20(29)16-11-17(14-7-9-30-10-8-14)19(25-12-16)31-13-21(22,23)24/h2-6,11-12,14H,7-10,13H2,1H3,(H,26,28)
InChIKeyHQLWSVRZDXIIFQ-UHFFFAOYSA-N
XLogP3.27
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of [benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 89427904) is [benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for [benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for [benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is CN(NC(=O)c1ccccc1)OC(=O)c1cnc(OCC(F)(F)F)c(C2CCOCC2)c1.
What is the InChIKey of [benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is HQLWSVRZDXIIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c1-27(26-18(28)15-5-3-2-4-6-15)32-20(29)16-11-17(14-7-9-30-10-8-14)19(25-12-16)31-13-21(22,23)24/h2-6,11-12,14H,7-10,13H2,1H3,(H,26,28).
What are the key properties of [benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
[benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 453.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [benzamido(methyl)amino] 5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 89427904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).