(3aS,7S,7aR)-2,2-dimethyl-5-(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

C16H17F3N4O4 — CID 171557010

IUPAC(3aS,7S,7aR)-2,2-dimethyl-5-(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
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3ncon3)C[C@@H]2O1
InChIInChI=1S/C16H17F3N4O4/c1-15(2)26-10-7-23(14-20-8-24-22-14)6-9(13(10)27-15)25-12-5-3-4-11(21-12)16(17,18)19/h3-5,8-10,13H,6-7H2,1-2H3/t9-,10-,13+/m0/s1
InChIKeyAPIHRSFGDXLFME-OUJBWJOFSA-N
MW386.33 g/mol
LogP2.27
Rot. Bonds3

About (3aS,7S,7aR)-2,2-dimethyl-5-(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

(3aS,7S,7aR)-2,2-dimethyl-5-(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 (PubChem CID 171557010) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is (3aS,7S,7aR)-2,2-dimethyl-5-(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.

Molecular Properties

Compound Name(3aS,7S,7aR)-2,2-dimethyl-5-(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
PubChem CID171557010
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name(3aS,7S,7aR)-2,2-dimethyl-5-(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
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3ncon3)C[C@@H]2O1
InChIInChI=1S/C16H17F3N4O4/c1-15(2)26-10-7-23(14-20-8-24-22-14)6-9(13(10)27-15)25-12-5-3-4-11(21-12)16(17,18)19/h3-5,8-10,13H,6-7H2,1-2H3/t9-,10-,13+/m0/s1
InChIKeyAPIHRSFGDXLFME-OUJBWJOFSA-N
XLogP2.27
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aS,7S,7aR)-2,2-dimethyl-5-(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 with MolForge

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Related Compounds

ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate
CID 171557087
(3aS,7S,7aR)-2,2-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557224
(3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide
CID 171557274
2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide
CID 171557288
2-Methoxy-6-(trifluoromethyl)pyridine;1-(1,2,4-oxadiazol-3-yl)piperidine-3,4-diol
CID 171557352
(3S,4S,5S)-1-(1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171557445
(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,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
(3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171558010
(3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171558343
ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate
CID 171558414
(3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide
CID 177775644

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-5-(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?
The IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-5-(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 171557010) is (3aS,7S,7aR)-2,2-dimethyl-5-(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.
What is the SMILES notation for (3aS,7S,7aR)-2,2-dimethyl-5-(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?
The canonical SMILES for (3aS,7S,7aR)-2,2-dimethyl-5-(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 is CC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3ncon3)C[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aR)-2,2-dimethyl-5-(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?
The InChIKey is APIHRSFGDXLFME-OUJBWJOFSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-15(2)26-10-7-23(14-20-8-24-22-14)6-9(13(10)27-15)25-12-5-3-4-11(21-12)16(17,18)19/h3-5,8-10,13H,6-7H2,1-2H3/t9-,10-,13+/m0/s1.
What are the key properties of (3aS,7S,7aR)-2,2-dimethyl-5-(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?
(3aS,7S,7aR)-2,2-dimethyl-5-(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 has a molecular weight of 386.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-2,2-dimethyl-5-(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 is sourced from PubChem (CID 171557010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).