N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide

C18H19F3N2O5 — CID 71499321

IUPACN-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide
SMILESCOC(CNC(=O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1)OC
InChIInChI=1S/C18H19F3N2O5/c1-25-16(26-2)10-23-17(24)15-7-6-12(9-22-15)11-27-13-4-3-5-14(8-13)28-18(19,20)21/h3-9,16H,10-11H2,1-2H3,(H,23,24)
InChIKeyNSTOWALWEJYATQ-UHFFFAOYSA-N
MW400.35 g/mol
LogP2.91
Rot. Bonds9

About N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide

N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide (PubChem CID 71499321) has the molecular formula C18H19F3N2O5 and a molecular weight of 400.35 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide
PubChem CID71499321
Molecular FormulaC18H19F3N2O5
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC NameN-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide
SMILESCOC(CNC(=O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1)OC
InChIInChI=1S/C18H19F3N2O5/c1-25-16(26-2)10-23-17(24)15-7-6-12(9-22-15)11-27-13-4-3-5-14(8-13)28-18(19,20)21/h3-9,16H,10-11H2,1-2H3,(H,23,24)
InChIKeyNSTOWALWEJYATQ-UHFFFAOYSA-N
XLogP2.91
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide (CID 71499321) is N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide is COC(CNC(=O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide?
The InChIKey is NSTOWALWEJYATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O5/c1-25-16(26-2)10-23-17(24)15-7-6-12(9-22-15)11-27-13-4-3-5-14(8-13)28-18(19,20)21/h3-9,16H,10-11H2,1-2H3,(H,23,24).
What are the key properties of N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide?
N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide has a molecular weight of 400.35 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 71499321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).