(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

C23H24F3N3O6 — CID 171558269

IUPAC(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
SMILESC[C@H]1O[C@H](C(=O)N/C(=N\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(30)28-20(29-31)13-8-5-4-6-9-13/h4-12,16-19,31H,1-3H3,(H,28,29,30)/t12-,16+,17-,18+,19+/m1/s1
InChIKeyOPYRHFPCQOWCMD-POFOFAOWSA-N
MW495.45 g/mol
LogP3.11
Rot. Bonds4

About (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

(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 (PubChem CID 171558269) has the molecular formula C23H24F3N3O6 and a molecular weight of 495.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171558269
Molecular FormulaC23H24F3N3O6
Molecular Weight495.45 g/mol
Exact Mass495.16
IUPAC Name(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
SMILESC[C@H]1O[C@H](C(=O)N/C(=N\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(30)28-20(29-31)13-8-5-4-6-9-13/h4-12,16-19,31H,1-3H3,(H,28,29,30)/t12-,16+,17-,18+,19+/m1/s1
InChIKeyOPYRHFPCQOWCMD-POFOFAOWSA-N
XLogP3.11
TPSA111.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

methyl (E)-3-[(3aS,4R,6R,7S,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]prop-2-enoate
CID 171557372
lithium (Z)-N-[1-[[(3aS,4R,6R,7S,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]methoxy]ethenyl]prop-2-en-1-imine
CID 171557076
(3aS,7S,7aR)-N'-acetyl-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 171557988
(2R,3R,4S,5R,6S)-2-methyl-6-pyridin-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558349
methyl 6-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethyl]pyridazine-3-carboxylate
CID 171557405
(4-phenoxyphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251942
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
(3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557753
(4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 25018901
[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate
CID 134969755
(3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171558000
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1O[C@H](C(=O)N/C(=N\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-[(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?
The InChIKey is OPYRHFPCQOWCMD-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(30)28-20(29-31)13-8-5-4-6-9-13/h4-12,16-19,31H,1-3H3,(H,28,29,30)/t12-,16+,17-,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171558269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).