(3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

C17H19F3N4O3S — CID 171558000

IUPAC(3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCc1nnc(N2C[C@H](Oc3cccc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]3C2)s1
InChIInChI=1S/C17H19F3N4O3S/c1-9-22-23-15(28-9)24-7-10(14-11(8-24)26-16(2,3)27-14)25-13-6-4-5-12(21-13)17(18,19)20/h4-6,10-11,14H,7-8H2,1-3H3/t10-,11-,14+/m0/s1
InChIKeyVWGNMWNCSGIGTE-COPLHBTASA-N
MW416.43 g/mol
LogP3.05
Rot. Bonds3

About (3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-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-methyl-1,3,4-thiadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (PubChem CID 171558000) has the molecular formula C17H19F3N4O3S and a molecular weight of 416.43 g/mol. Its IUPAC name is (3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-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-methyl-1,3,4-thiadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
PubChem CID171558000
Molecular FormulaC17H19F3N4O3S
Molecular Weight416.43 g/mol
Exact Mass416.11
IUPAC Name(3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCc1nnc(N2C[C@H](Oc3cccc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]3C2)s1
InChIInChI=1S/C17H19F3N4O3S/c1-9-22-23-15(28-9)24-7-10(14-11(8-24)26-16(2,3)27-14)25-13-6-4-5-12(21-13)17(18,19)20/h4-6,10-11,14H,7-8H2,1-3H3/t10-,11-,14+/m0/s1
InChIKeyVWGNMWNCSGIGTE-COPLHBTASA-N
XLogP3.05
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-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-methyl-1,3,4-thiadiazol-2-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-methyl-1,3,4-thiadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (CID 171558000) is (3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-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-methyl-1,3,4-thiadiazol-2-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-methyl-1,3,4-thiadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is Cc1nnc(N2C[C@H](Oc3cccc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]3C2)s1.
What is the InChIKey of (3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The InChIKey is VWGNMWNCSGIGTE-COPLHBTASA-N. The full InChI is InChI=1S/C17H19F3N4O3S/c1-9-22-23-15(28-9)24-7-10(14-11(8-24)26-16(2,3)27-14)25-13-6-4-5-12(21-13)17(18,19)20/h4-6,10-11,14H,7-8H2,1-3H3/t10-,11-,14+/m0/s1.
What are the key properties of (3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-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-methyl-1,3,4-thiadiazol-2-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 416.43 g/mol, XLogP of 3.05, 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-(5-methyl-1,3,4-thiadiazol-2-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 171558000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).