(3aS,4R,6R,7S,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-carbonitrile

C16H17F3N2O4 — CID 171557805

IUPAC(3aS,4R,6R,7S,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-carbonitrile
SMILESC[C@H]1O[C@H](C#N)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H17F3N2O4/c1-8-12-14(25-15(2,3)24-12)13(9(7-20)22-8)23-11-6-4-5-10(21-11)16(17,18)19/h4-6,8-9,12-14H,1-3H3/t8-,9-,12+,13+,14+/m1/s1
InChIKeyPAXIXLIWNMCFNO-IZPVPAKOSA-N
MW358.32 g/mol
LogP2.68
Rot. Bonds2

About (3aS,4R,6R,7S,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-carbonitrile

(3aS,4R,6R,7S,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-carbonitrile (PubChem CID 171557805) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is (3aS,4R,6R,7S,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-carbonitrile.

Molecular Properties

Compound Name(3aS,4R,6R,7S,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-carbonitrile
PubChem CID171557805
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name(3aS,4R,6R,7S,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-carbonitrile
SMILESC[C@H]1O[C@H](C#N)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H17F3N2O4/c1-8-12-14(25-15(2,3)24-12)13(9(7-20)22-8)23-11-6-4-5-10(21-11)16(17,18)19/h4-6,8-9,12-14H,1-3H3/t8-,9-,12+,13+,14+/m1/s1
InChIKeyPAXIXLIWNMCFNO-IZPVPAKOSA-N
XLogP2.68
TPSA73.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,6R,7S,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-carbonitrile with MolForge

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Related Compounds

(R)-6-((6-(trifluoromethyl)pyridin-2-yl)oxy)hexane-1,4-diyl diacetate
CID 168011254
2-methyl-6-[2-[(2R)-oxan-2-yl]oxyethoxy]pyridine
CID 99842312
2-(tetrahydro-2H-pyran-4-yloxy)-6-(trifluoromethyl)nicotinonitrile
CID 79876178
6-[3-(1,4-Dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 89463995
2-(6-(2,2,2-Trifluoroethoxy)pyridin-2-yl)acetonitrile
CID 89874414
3-Fluoro-6-(2-methoxyethoxy)pyridine-2-carbonitrile
CID 90098206
2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(trifluoromethyl)pyridin-4-amine
CID 137377885
2-(Fluoromethyl)-6-(oxan-4-yloxy)pyridine
CID 163370150
6-(1,1,1-Trifluoro-3-methoxypropan-2-yl)oxypyridine-2-carbonitrile
CID 166520206
2-methyl-6-[(2R)-1,1,1-trifluoro-3-methoxybut-3-en-2-yl]oxypyridine
CID 166817822
2-(Oxolan-3-yloxy)-6-(trifluoromethyl)pyridine
CID 168984163
2-methyl-6-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxypyridine
CID 170263788

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7S,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-carbonitrile?
The IUPAC name of (3aS,4R,6R,7S,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-carbonitrile (CID 171557805) is (3aS,4R,6R,7S,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-carbonitrile.
What is the SMILES notation for (3aS,4R,6R,7S,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-carbonitrile?
The canonical SMILES for (3aS,4R,6R,7S,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-carbonitrile is C[C@H]1O[C@H](C#N)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4R,6R,7S,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-carbonitrile?
The InChIKey is PAXIXLIWNMCFNO-IZPVPAKOSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-8-12-14(25-15(2,3)24-12)13(9(7-20)22-8)23-11-6-4-5-10(21-11)16(17,18)19/h4-6,8-9,12-14H,1-3H3/t8-,9-,12+,13+,14+/m1/s1.
What are the key properties of (3aS,4R,6R,7S,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-carbonitrile?
(3aS,4R,6R,7S,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-carbonitrile has a molecular weight of 358.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7S,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-carbonitrile is sourced from PubChem (CID 171557805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).