2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine

C17H19F3N2O4 — CID 171558321

IUPAC2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
SMILESC=C=C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cncc(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N2O4/c1-5-6-10-14(15-13(9(2)23-10)25-16(3,4)26-15)24-12-8-21-7-11(22-12)17(18,19)20/h6-10,13-15H,1H2,2-4H3/t9-,10-,13+,14+,15+/m1/s1
InChIKeyFGRPFAMXVGSQTG-DKBJSJLHSA-N
MW372.34 g/mol
LogP2.89
Rot. Bonds3

About 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine

2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine (PubChem CID 171558321) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine.

Molecular Properties

Compound Name2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
PubChem CID171558321
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
SMILESC=C=C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cncc(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N2O4/c1-5-6-10-14(15-13(9(2)23-10)25-16(3,4)26-15)24-12-8-21-7-11(22-12)17(18,19)20/h6-10,13-15H,1H2,2-4H3/t9-,10-,13+,14+,15+/m1/s1
InChIKeyFGRPFAMXVGSQTG-DKBJSJLHSA-N
XLogP2.89
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine with MolForge

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Related Compounds

[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 171557835
2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
CID 171558471
2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
CID 171558620
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171558669
2-[[(3aS,4R,7S,7aR)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
CID 177777613

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine?
The IUPAC name of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine (CID 171558321) is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine.
What is the SMILES notation for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine?
The canonical SMILES for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine is C=C=C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cncc(C(F)(F)F)n1.
What is the InChIKey of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine?
The InChIKey is FGRPFAMXVGSQTG-DKBJSJLHSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-5-6-10-14(15-13(9(2)23-10)25-16(3,4)26-15)24-12-8-21-7-11(22-12)17(18,19)20/h6-10,13-15H,1H2,2-4H3/t9-,10-,13+,14+,15+/m1/s1.
What are the key properties of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine?
2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine has a molecular weight of 372.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine is sourced from PubChem (CID 171558321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).