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-oxazole

C24H23F3N2O5 — CID 171556861

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-oxazole
SMILESC[C@H]1O[C@H](c2cc(-c3ccccc3)no2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H23F3N2O5/c1-13-19-22(33-23(2,3)32-19)21(31-18-11-7-10-17(28-18)24(25,26)27)20(30-13)16-12-15(29-34-16)14-8-5-4-6-9-14/h4-13,19-22H,1-3H3/t13-,19+,20-,21+,22+/m1/s1
InChIKeyNTXQNKHNTRPYOD-JQVXWVJKSA-N
MW476.45 g/mol
LogP5.18
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-oxazole

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-oxazole (PubChem CID 171556861) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 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-oxazole.

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-oxazole
PubChem CID171556861
Molecular FormulaC24H23F3N2O5
Molecular Weight476.45 g/mol
Exact Mass476.16
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-oxazole
SMILESC[C@H]1O[C@H](c2cc(-c3ccccc3)no2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H23F3N2O5/c1-13-19-22(33-23(2,3)32-19)21(31-18-11-7-10-17(28-18)24(25,26)27)20(30-13)16-12-15(29-34-16)14-8-5-4-6-9-14/h4-13,19-22H,1-3H3/t13-,19+,20-,21+,22+/m1/s1
InChIKeyNTXQNKHNTRPYOD-JQVXWVJKSA-N
XLogP5.18
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-oxazole with MolForge

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Related Compounds

5-[Methoxy-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]methyl]-3-methyl-1,2-oxazole
CID 76334765
[3-(2-Methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 38349114
(2R,3R,4S,5R,6S)-2-methyl-6-(3-phenyl-1,2-oxazol-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557524
[(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
3-Phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole
CID 99630410

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-oxazole?
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-oxazole (CID 171556861) 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-oxazole.
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-oxazole?
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-oxazole is C[C@H]1O[C@H](c2cc(-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-oxazole?
The InChIKey is NTXQNKHNTRPYOD-JQVXWVJKSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c1-13-19-22(33-23(2,3)32-19)21(31-18-11-7-10-17(28-18)24(25,26)27)20(30-13)16-12-15(29-34-16)14-8-5-4-6-9-14/h4-13,19-22H,1-3H3/t13-,19+,20-,21+,22+/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-oxazole?
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-oxazole has a molecular weight of 476.45 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-oxazole is sourced from PubChem (CID 171556861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).