(3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine

C18H24F3N5O3 — CID 171558208

IUPAC(3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine
SMILESCC1(C)O[C@@H]2[C@H](O1)/C(=N/c1cncc(C(F)(F)F)n1)CO[C@@H]2CN1CCNCC1
InChIInChI=1S/C18H24F3N5O3/c1-17(2)28-15-11(24-14-8-23-7-13(25-14)18(19,20)21)10-27-12(16(15)29-17)9-26-5-3-22-4-6-26/h7-8,12,15-16,22H,3-6,9-10H2,1-2H3/b24-11+/t12-,15-,16+/m1/s1
InChIKeyBDNHLXJGLRCTQO-NUDDYKHDSA-N
MW415.42 g/mol
LogP1.39
Rot. Bonds3

About (3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine

(3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine (PubChem CID 171558208) has the molecular formula C18H24F3N5O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is (3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine.

Molecular Properties

Compound Name(3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine
PubChem CID171558208
Molecular FormulaC18H24F3N5O3
Molecular Weight415.42 g/mol
Exact Mass415.18
IUPAC Name(3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine
SMILESCC1(C)O[C@@H]2[C@H](O1)/C(=N/c1cncc(C(F)(F)F)n1)CO[C@@H]2CN1CCNCC1
InChIInChI=1S/C18H24F3N5O3/c1-17(2)28-15-11(24-14-8-23-7-13(25-14)18(19,20)21)10-27-12(16(15)29-17)9-26-5-3-22-4-6-26/h7-8,12,15-16,22H,3-6,9-10H2,1-2H3/b24-11+/t12-,15-,16+/m1/s1
InChIKeyBDNHLXJGLRCTQO-NUDDYKHDSA-N
XLogP1.39
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine with MolForge

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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
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
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
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 (3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine?
The IUPAC name of (3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine (CID 171558208) is (3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine.
What is the SMILES notation for (3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine?
The canonical SMILES for (3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine is CC1(C)O[C@@H]2[C@H](O1)/C(=N/c1cncc(C(F)(F)F)n1)CO[C@@H]2CN1CCNCC1.
What is the InChIKey of (3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine?
The InChIKey is BDNHLXJGLRCTQO-NUDDYKHDSA-N. The full InChI is InChI=1S/C18H24F3N5O3/c1-17(2)28-15-11(24-14-8-23-7-13(25-14)18(19,20)21)10-27-12(16(15)29-17)9-26-5-3-22-4-6-26/h7-8,12,15-16,22H,3-6,9-10H2,1-2H3/b24-11+/t12-,15-,16+/m1/s1.
What are the key properties of (3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine?
(3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine has a molecular weight of 415.42 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine is sourced from PubChem (CID 171558208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).