(3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide

C23H24F3N3O6 — CID 171557580

IUPAC(3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide
SMILESC[C@H]1O[C@H](C(=O)NNC(=O)c2ccccc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H24F3N3O6/c1-12-16-18(35-22(2,3)34-16)17(33-15-11-7-10-14(27-15)23(24,25)26)19(32-12)21(31)29-28-20(30)13-8-5-4-6-9-13/h4-12,16-19H,1-3H3,(H,28,30)(H,29,31)/t12-,16+,17-,18+,19+/m1/s1
InChIKeyAKTDERPLVTXCCC-POFOFAOWSA-N
MW495.45 g/mol
LogP2.62
Rot. Bonds4

About (3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide

(3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide (PubChem CID 171557580) has the molecular formula C23H24F3N3O6 and a molecular weight of 495.45 g/mol. Its IUPAC name is (3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide.

Molecular Properties

Compound Name(3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide
PubChem CID171557580
Molecular FormulaC23H24F3N3O6
Molecular Weight495.45 g/mol
Exact Mass495.16
IUPAC Name(3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide
SMILESC[C@H]1O[C@H](C(=O)NNC(=O)c2ccccc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H24F3N3O6/c1-12-16-18(35-22(2,3)34-16)17(33-15-11-7-10-14(27-15)23(24,25)26)19(32-12)21(31)29-28-20(30)13-8-5-4-6-9-13/h4-12,16-19H,1-3H3,(H,28,30)(H,29,31)/t12-,16+,17-,18+,19+/m1/s1
InChIKeyAKTDERPLVTXCCC-POFOFAOWSA-N
XLogP2.62
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557082
(3aS,4R,6S,7R,7aR)-N-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
CID 171558269
(3aS,4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
CID 171558774
(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
[(3aS,4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone
CID 177775867
[(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone
CID 178008375

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide?
The IUPAC name of (3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide (CID 171557580) is (3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide.
What is the SMILES notation for (3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide?
The canonical SMILES for (3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide is C[C@H]1O[C@H](C(=O)NNC(=O)c2ccccc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide?
The InChIKey is AKTDERPLVTXCCC-POFOFAOWSA-N. The full InChI is InChI=1S/C23H24F3N3O6/c1-12-16-18(35-22(2,3)34-16)17(33-15-11-7-10-14(27-15)23(24,25)26)19(32-12)21(31)29-28-20(30)13-8-5-4-6-9-13/h4-12,16-19H,1-3H3,(H,28,30)(H,29,31)/t12-,16+,17-,18+,19+/m1/s1.
What are the key properties of (3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide?
(3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide has a molecular weight of 495.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,7R,7aR)-N'-benzoyl-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbohydrazide is sourced from PubChem (CID 171557580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).