(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

C22H21F3N4O4 — CID 171557716

IUPAC(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
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3noc(-c4ccccc4)n3)C[C@@H]2O1
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/t14-,15-,18+/m0/s1
InChIKeyNGEODLDDVTWCMY-RLFYNMQTSA-N
MW462.43 g/mol
LogP3.94
Rot. Bonds4

About (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

(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 (PubChem CID 171557716) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171557716
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name(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
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3noc(-c4ccccc4)n3)C[C@@H]2O1
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/t14-,15-,18+/m0/s1
InChIKeyNGEODLDDVTWCMY-RLFYNMQTSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3noc(-c4ccccc4)n3)C[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is NGEODLDDVTWCMY-RLFYNMQTSA-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/t14-,15-,18+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 171557716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).