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

C17H14F3N3O5 — CID 47024237

IUPACN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)c1cccnc1OCC(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14F3N3O5/c18-17(19,20)9-28-16-11(2-1-5-21-16)15(25)23-22-14(24)10-3-4-12-13(8-10)27-7-6-26-12/h1-5,8H,6-7,9H2,(H,22,24)(H,23,25)
InChIKeyMMRWSFRDZNLHJY-UHFFFAOYSA-N
MW397.31 g/mol
LogP1.87
Rot. Bonds4

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

N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide (PubChem CID 47024237) 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)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
PubChem CID47024237
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)c1cccnc1OCC(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14F3N3O5/c18-17(19,20)9-28-16-11(2-1-5-21-16)15(25)23-22-14(24)10-3-4-12-13(8-10)27-7-6-26-12/h1-5,8H,6-7,9H2,(H,22,24)(H,23,25)
InChIKeyMMRWSFRDZNLHJY-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'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-phenoxypyridine-3-carbohydrazide
CID 51279505
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
CID 51324936
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 39821310
N'-(2-bromobenzoyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
CID 31853242
N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51113818
N-(oxolan-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 42953477
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 2727206
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55663053
N'-(3,5-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275269
N-(furan-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 31848498
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide (CID 47024237) is N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide is O=C(NNC(=O)c1cccnc1OCC(F)(F)F)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide?
The InChIKey is MMRWSFRDZNLHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5/c18-17(19,20)9-28-16-11(2-1-5-21-16)15(25)23-22-14(24)10-3-4-12-13(8-10)27-7-6-26-12/h1-5,8H,6-7,9H2,(H,22,24)(H,23,25).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide?
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(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)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide is sourced from PubChem (CID 47024237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).