N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide

C17H14F3N3O5 — CID 51324936

IUPACN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2c(c1)OCCO2)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C17H14F3N3O5/c18-17(19,20)9-28-14-4-2-11(8-21-14)16(25)23-22-15(24)10-1-3-12-13(7-10)27-6-5-26-12/h1-4,7-8H,5-6,9H2,(H,22,24)(H,23,25)
InChIKeyMOWQAGGIGMVQLM-UHFFFAOYSA-N
MW397.31 g/mol
LogP1.87
Rot. Bonds4

About N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide

N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide (PubChem CID 51324936) has the molecular formula C17H14F3N3O5 and a molecular weight of 397.31 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
PubChem CID51324936
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2c(c1)OCCO2)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C17H14F3N3O5/c18-17(19,20)9-28-14-4-2-11(8-21-14)16(25)23-22-15(24)10-1-3-12-13(7-10)27-6-5-26-12/h1-4,7-8H,5-6,9H2,(H,22,24)(H,23,25)
InChIKeyMOWQAGGIGMVQLM-UHFFFAOYSA-N
XLogP1.87
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 17472215
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
CID 47024237
1,1-diphenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]urea
CID 3575476
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 70972173
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-(3,5-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275269
N-(benzenecarboximidoyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 146674404
6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide
CID 171130037
N-(morpholin-4-ylcarbamoyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 2746155
N'-(3-methyl-1-benzofuran-2-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
CID 24607749
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
N-pyridin-4-yl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 51323162

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide (CID 51324936) is N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide is O=C(NNC(=O)c1ccc2c(c1)OCCO2)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide?
The InChIKey is MOWQAGGIGMVQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5/c18-17(19,20)9-28-14-4-2-11(8-21-14)16(25)23-22-15(24)10-1-3-12-13(7-10)27-6-5-26-12/h1-4,7-8H,5-6,9H2,(H,22,24)(H,23,25).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide?
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide has a molecular weight of 397.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide is sourced from PubChem (CID 51324936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).