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

C15H16F3N3O3 — CID 171557252

IUPAC(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(C#N)C[C@@H]2O1
InChIInChI=1S/C15H16F3N3O3/c1-14(2)23-10-7-21(8-19)6-9(13(10)24-14)22-12-5-3-4-11(20-12)15(16,17)18/h3-5,9-10,13H,6-7H2,1-2H3/t9-,10-,13+/m0/s1
InChIKeyGXIZBGCMTUCILG-OUJBWJOFSA-N
MW343.31 g/mol
LogP2.16
Rot. Bonds2

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

(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile (PubChem CID 171557252) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile
PubChem CID171557252
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(C#N)C[C@@H]2O1
InChIInChI=1S/C15H16F3N3O3/c1-14(2)23-10-7-21(8-19)6-9(13(10)24-14)22-12-5-3-4-11(20-12)15(16,17)18/h3-5,9-10,13H,6-7H2,1-2H3/t9-,10-,13+/m0/s1
InChIKeyGXIZBGCMTUCILG-OUJBWJOFSA-N
XLogP2.16
TPSA67.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile with MolForge

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Related Compounds

2-Piperidin-3-yloxy-6-(trifluoromethyl)pyridine
CID 62348720
(6R)-6-[(6-methyl-2-pyridinyl)oxy]-4-(oxan-4-yl)-1,4-oxazepane
CID 75536864
4-[2-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine
CID 172433323
1,4-Dimethyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine
CID 172434078
N-methyl-N-(2-((6-(trifluoromethyl)pyridin-2-yl)oxy)ethyl)propan-1-amine
CID 139211020
N,2-dimethyl-N-(2-((6-(trifluoromethyl)pyridin-2-yl)oxy)ethyl)propan-1-amine
CID 139211029
8-Methyl-3-{[6-(trifluoromethyl)pyridin-2-yl]oxy}-8-azabicyclo[3.2.1]octane
CID 110188167
9-[(6-Methoxy-2-pyridinyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane
CID 122139662
3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
CID 129417643
(7R,8aS)-7-[6-(trifluoromethyl)pyridin-2-yl]oxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 71547982
tert-butyl (7R,8aS)-7-[6-(trifluoromethyl)pyridin-2-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 71547983
1-[(7R,8aS)-7-[6-(trifluoromethyl)pyridin-2-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4,4,4-trifluorobutan-1-one
CID 71547984

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile?
The IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile (CID 171557252) is (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile.
What is the SMILES notation for (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile?
The canonical SMILES for (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile is CC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(C#N)C[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile?
The InChIKey is GXIZBGCMTUCILG-OUJBWJOFSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-14(2)23-10-7-21(8-19)6-9(13(10)24-14)22-12-5-3-4-11(20-12)15(16,17)18/h3-5,9-10,13H,6-7H2,1-2H3/t9-,10-,13+/m0/s1.
What are the key properties of (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile?
(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile has a molecular weight of 343.31 g/mol, XLogP of 2.16, 2 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-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile is sourced from PubChem (CID 171557252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).