(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

C20H19F6N3O3 — CID 171557224

IUPAC(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
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3ccc(C(F)(F)F)cn3)C[C@@H]2O1
InChIInChI=1S/C20H19F6N3O3/c1-18(2)31-13-10-29(15-7-6-11(8-27-15)19(21,22)23)9-12(17(13)32-18)30-16-5-3-4-14(28-16)20(24,25)26/h3-8,12-13,17H,9-10H2,1-2H3/t12-,13-,17+/m0/s1
InChIKeyKWFRSLDBZMTXIG-GDZNZVCISA-N
MW463.38 g/mol
LogP4.30
Rot. Bonds3

About (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

(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 (PubChem CID 171557224) has the molecular formula C20H19F6N3O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171557224
Molecular FormulaC20H19F6N3O3
Molecular Weight463.38 g/mol
Exact Mass463.13
IUPAC Name(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
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3ccc(C(F)(F)F)cn3)C[C@@H]2O1
InChIInChI=1S/C20H19F6N3O3/c1-18(2)31-13-10-29(15-7-6-11(8-27-15)19(21,22)23)9-12(17(13)32-18)30-16-5-3-4-14(28-16)20(24,25)26/h3-8,12-13,17H,9-10H2,1-2H3/t12-,13-,17+/m0/s1
InChIKeyKWFRSLDBZMTXIG-GDZNZVCISA-N
XLogP4.30
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

6-[4-[(6-Methyl-2-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carbonitrile
CID 84600657
4-Methyl-6-[3-[5-(trifluoromethyl)pyridin-2-yl]oxypyrrolidin-1-yl]pyrimidine
CID 18357120
(1R,5S)-8-[5-(trifluoromethyl)pyridin-2-yl]-3-[5-(trifluoromethyl)pyridin-2-yl]oxy-8-azabicyclo[3.2.1]octane
CID 57912385
(1R,5S)-3-[(5-methyl-2-pyridinyl)oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 58479345
5-[2-morpholin-4-yl-6-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 59507604
5-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 59508001
2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)pyridin-2-yl]-7,8-dihydro-5H-1,6-naphthyridine
CID 68624114
2-(3-pyrrolidin-1-ylpropoxy)-6-[4-(trifluoromethyl)pyridin-2-yl]-7,8-dihydro-5H-1,6-naphthyridine
CID 68624466
(2-Methoxy-2'-methyl-[3,4']bipyridinyl-6-yl)-[6-methyl-8-(2,2,2-trifluoro-ethyl)-5,6,7,8-tetrahydro-9-oxa-1,6-diaza-benzocyclohepten-2-yl]-amine
CID 68752134
N-(4,6-dimethylpyridin-2-yl)-2-(pyridin-2-yloxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69075189
(7R,8aS)-2-(5-chloropyridin-2-yl)-7-[6-(trifluoromethyl)pyridin-2-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71548365
(7R,8aS)-2-[6-(trifluoromethyl)pyridin-2-yl]-7-[6-(trifluoromethyl)pyridin-2-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71548367

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3ccc(C(F)(F)F)cn3)C[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is KWFRSLDBZMTXIG-GDZNZVCISA-N. The full InChI is InChI=1S/C20H19F6N3O3/c1-18(2)31-13-10-29(15-7-6-11(8-27-15)19(21,22)23)9-12(17(13)32-18)30-16-5-3-4-14(28-16)20(24,25)26/h3-8,12-13,17H,9-10H2,1-2H3/t12-,13-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.38 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171557224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).