[(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine

C15H19F3N4O3 — CID 171557840

IUPAC[(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(/C=N/c1cncc(C(F)(F)F)n1)CO[C@@H]2CN
InChIInChI=1S/C15H19F3N4O3/c1-14(2)24-12-8(7-23-9(3-19)13(12)25-14)4-21-11-6-20-5-10(22-11)15(16,17)18/h4-6,8-9,12-13H,3,7,19H2,1-2H3/b21-4+/t8?,9-,12-,13+/m1/s1
InChIKeyYRFPBWMEQVLCPO-DJTHJHMVSA-N
MW360.34 g/mol
LogP1.69
Rot. Bonds3

About [(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine

[(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine (PubChem CID 171557840) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is [(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine.

Molecular Properties

Compound Name[(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
PubChem CID171557840
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Name[(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(/C=N/c1cncc(C(F)(F)F)n1)CO[C@@H]2CN
InChIInChI=1S/C15H19F3N4O3/c1-14(2)24-12-8(7-23-9(3-19)13(12)25-14)4-21-11-6-20-5-10(22-11)15(16,17)18/h4-6,8-9,12-13H,3,7,19H2,1-2H3/b21-4+/t8?,9-,12-,13+/m1/s1
InChIKeyYRFPBWMEQVLCPO-DJTHJHMVSA-N
XLogP1.69
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine with MolForge

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Related Compounds

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-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
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
(2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 167222175
(2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 167222182
[(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
(2R,3R,4R)-2-[(propan-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 169581991
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrazin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 170982689
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 170982719

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine?
The IUPAC name of [(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine (CID 171557840) is [(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine.
What is the SMILES notation for [(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine?
The canonical SMILES for [(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine is CC1(C)O[C@@H]2[C@H](O1)C(/C=N/c1cncc(C(F)(F)F)n1)CO[C@@H]2CN.
What is the InChIKey of [(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine?
The InChIKey is YRFPBWMEQVLCPO-DJTHJHMVSA-N. The full InChI is InChI=1S/C15H19F3N4O3/c1-14(2)24-12-8(7-23-9(3-19)13(12)25-14)4-21-11-6-20-5-10(22-11)15(16,17)18/h4-6,8-9,12-13H,3,7,19H2,1-2H3/b21-4+/t8?,9-,12-,13+/m1/s1.
What are the key properties of [(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine?
[(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine has a molecular weight of 360.34 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine is sourced from PubChem (CID 171557840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).