1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine

C18H28F3N5O3 — CID 171556850

IUPAC1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCOC(CN3CCNCC3)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C13H24N2O3.C5H4F3N3/c1-13(2)17-10-3-8-16-11(12(10)18-13)9-15-6-4-14-5-7-15;6-5(7,8)3-1-10-2-4(9)11-3/h10-12,14H,3-9H2,1-2H3;1-2H,(H2,9,11)
InChIKeyAODHJKZQTUOFDA-UHFFFAOYSA-N
MW419.45 g/mol
LogP1.28
Rot. Bonds2

About 1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine

1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171556850) has the molecular formula C18H28F3N5O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171556850
Molecular FormulaC18H28F3N5O3
Molecular Weight419.45 g/mol
Exact Mass419.21
IUPAC Name1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCOC(CN3CCNCC3)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C13H24N2O3.C5H4F3N3/c1-13(2)17-10-3-8-16-11(12(10)18-13)9-15-6-4-14-5-7-15;6-5(7,8)3-1-10-2-4(9)11-3/h10-12,14H,3-9H2,1-2H3;1-2H,(H2,9,11)
InChIKeyAODHJKZQTUOFDA-UHFFFAOYSA-N
XLogP1.28
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221554
(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221555
N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221591
cis-(1S,2S)-N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-2-fluorocyclopropane-1-carboxamide
CID 167221592
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221642
((3aR,4R,7S,7aR)-2,2-dimethyl-7-((6-(trifluoromethyl)pyrazin-2-yl)amino)tetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol
CID 167221666
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221729
2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 167221731
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221833
(2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221991
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(methylaminomethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222143
[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 167491141

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine (CID 171556850) is 1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine is CC1(C)OC2CCOC(CN3CCNCC3)C2O1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of 1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is AODHJKZQTUOFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3.C5H4F3N3/c1-13(2)17-10-3-8-16-11(12(10)18-13)9-15-6-4-14-5-7-15;6-5(7,8)3-1-10-2-4(9)11-3/h10-12,14H,3-9H2,1-2H3;1-2H,(H2,9,11).
What are the key properties of 1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine?
1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 419.45 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171556850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).