N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C22H24F4N4O5 — CID 178007730

IUPACN'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC1(C)OC2CCN(C(=O)NNC(=O)c3ccccc3)CC2O1.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H21N3O4.C6H3F4NO/c1-16(2)22-12-8-9-19(10-13(12)23-16)15(21)18-17-14(20)11-6-4-3-5-7-11;7-6(8,9)4-2-1-3-5(11-4)12-10/h3-7,12-13H,8-10H2,1-2H3,(H,17,20)(H,18,21);1-3H
InChIKeyLWQYXARBQKTCAA-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.63
Rot. Bonds2

About N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 178007730) has the molecular formula C22H24F4N4O5 and a molecular weight of 500.45 g/mol. Its IUPAC name is N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound NameN'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID178007730
Molecular FormulaC22H24F4N4O5
Molecular Weight500.45 g/mol
Exact Mass500.17
IUPAC NameN'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC1(C)OC2CCN(C(=O)NNC(=O)c3ccccc3)CC2O1.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H21N3O4.C6H3F4NO/c1-16(2)22-12-8-9-19(10-13(12)23-16)15(21)18-17-14(20)11-6-4-3-5-7-11;7-6(8,9)4-2-1-3-5(11-4)12-10/h3-7,12-13H,8-10H2,1-2H3,(H,17,20)(H,18,21);1-3H
InChIKeyLWQYXARBQKTCAA-UHFFFAOYSA-N
XLogP3.63
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite with MolForge

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Related Compounds

(3aS,7S,7aR)-N'-benzoyl-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide
CID 177775634
N'-acetyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;ethane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 178007795

Frequently Asked Questions

What is the IUPAC name of N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 178007730) is N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is CC1(C)OC2CCN(C(=O)NNC(=O)c3ccccc3)CC2O1.FOc1cccc(C(F)(F)F)n1.
What is the InChIKey of N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is LWQYXARBQKTCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4.C6H3F4NO/c1-16(2)22-12-8-9-19(10-13(12)23-16)15(21)18-17-14(20)11-6-4-3-5-7-11;7-6(8,9)4-2-1-3-5(11-4)12-10/h3-7,12-13H,8-10H2,1-2H3,(H,17,20)(H,18,21);1-3H.
What are the key properties of N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 500.45 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 178007730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).