5-[(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]-3-phenyl-1,2,4-oxadiazole

C23H22F3N3O5 — CID 171556687

IUPAC5-[(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]-3-phenyl-1,2,4-oxadiazole
SMILESC[C@H]1O[C@H](c2nc(-c3ccccc3)no2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H22F3N3O5/c1-12-16-18(33-22(2,3)32-16)17(31-15-11-7-10-14(27-15)23(24,25)26)19(30-12)21-28-20(29-34-21)13-8-5-4-6-9-13/h4-12,16-19H,1-3H3/t12-,16+,17-,18+,19+/m1/s1
InChIKeyVDBSJGKWTULPLE-POFOFAOWSA-N
MW477.44 g/mol
LogP4.58
Rot. Bonds4

About 5-[(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]-3-phenyl-1,2,4-oxadiazole

5-[(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]-3-phenyl-1,2,4-oxadiazole (PubChem CID 171556687) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is 5-[(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]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(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]-3-phenyl-1,2,4-oxadiazole
PubChem CID171556687
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name5-[(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]-3-phenyl-1,2,4-oxadiazole
SMILESC[C@H]1O[C@H](c2nc(-c3ccccc3)no2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H22F3N3O5/c1-12-16-18(33-22(2,3)32-16)17(31-15-11-7-10-14(27-15)23(24,25)26)19(30-12)21-28-20(29-34-21)13-8-5-4-6-9-13/h4-12,16-19H,1-3H3/t12-,16+,17-,18+,19+/m1/s1
InChIKeyVDBSJGKWTULPLE-POFOFAOWSA-N
XLogP4.58
TPSA88.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(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]-3-phenyl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

3-[(6-ethoxy-2-pyridinyl)methyl]-5-[(3S)-3-methoxyoxolan-3-yl]-1,2,4-oxadiazole
CID 164629346
(2R,3R,4S,5R,6S)-2-methyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557079
(3aS,7S,7aR)-2,2-dimethyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557716
(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
2,2-dimethyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 178007614

Frequently Asked Questions

What is the IUPAC name of 5-[(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]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(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]-3-phenyl-1,2,4-oxadiazole (CID 171556687) is 5-[(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]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(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]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(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]-3-phenyl-1,2,4-oxadiazole is C[C@H]1O[C@H](c2nc(-c3ccccc3)no2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 5-[(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]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is VDBSJGKWTULPLE-POFOFAOWSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c1-12-16-18(33-22(2,3)32-16)17(31-15-11-7-10-14(27-15)23(24,25)26)19(30-12)21-28-20(29-34-21)13-8-5-4-6-9-13/h4-12,16-19H,1-3H3/t12-,16+,17-,18+,19+/m1/s1.
What are the key properties of 5-[(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]-3-phenyl-1,2,4-oxadiazole?
5-[(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]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 477.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(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]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 171556687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).