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

C22H21F3N4O4 — CID 178007614

IUPAC2,2-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
SMILESCC1(C)OC2CN(c3noc(-c4ccccc4)n3)CC(Oc3cccc(C(F)(F)F)n3)C2O1
InChIInChI=1S/C22H21F3N4O4/c1-21(2)31-15-12-29(20-27-19(33-28-20)13-7-4-3-5-8-13)11-14(18(15)32-21)30-17-10-6-9-16(26-17)22(23,24)25/h3-10,14-15,18H,11-12H2,1-2H3
InChIKeyNGEODLDDVTWCMY-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.94
Rot. Bonds4

About 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

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 (PubChem CID 178007614) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID178007614
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name2,2-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
SMILESCC1(C)OC2CN(c3noc(-c4ccccc4)n3)CC(Oc3cccc(C(F)(F)F)n3)C2O1
InChIInChI=1S/C22H21F3N4O4/c1-21(2)31-15-12-29(20-27-19(33-28-20)13-7-4-3-5-8-13)11-14(18(15)32-21)30-17-10-6-9-16(26-17)22(23,24)25/h3-10,14-15,18H,11-12H2,1-2H3
InChIKeyNGEODLDDVTWCMY-UHFFFAOYSA-N
XLogP3.94
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-[2-[4-[3-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 153308137
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
(3S,4S,5S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171556898
(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
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-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)-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,7S,7aR)-2,2-dimethyl-5-(5-phenyl-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 177775893
(5aS,8aS)-3-[(6-methyl-3-pyridinyl)oxy]-7-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,4,5a,6,8,8a-hexahydro-2H-[1,4]dioxepino[2,3-c]pyrrole
CID 177875263

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC2CN(c3noc(-c4ccccc4)n3)CC(Oc3cccc(C(F)(F)F)n3)C2O1.
What is the InChIKey of 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?
The InChIKey is NGEODLDDVTWCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-21(2)31-15-12-29(20-27-19(33-28-20)13-7-4-3-5-8-13)11-14(18(15)32-21)30-17-10-6-9-16(26-17)22(23,24)25/h3-10,14-15,18H,11-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 462.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178007614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).