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

C20H25F3N4O3S — CID 171557402

IUPAC1-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCOC(CNSc3ccccc3)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C15H21NO3S.C5H4F3N3/c1-15(2)18-12-8-9-17-13(14(12)19-15)10-16-20-11-6-4-3-5-7-11;6-5(7,8)3-1-10-2-4(9)11-3/h3-7,12-14,16H,8-10H2,1-2H3;1-2H,(H2,9,11)
InChIKeySWHOBLYJBWSHER-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.67
Rot. Bonds4

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

1-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557402) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 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)-N-phenylsulfanylmethanamine;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)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557402
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name1-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCOC(CNSc3ccccc3)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C15H21NO3S.C5H4F3N3/c1-15(2)18-12-8-9-17-13(14(12)19-15)10-16-20-11-6-4-3-5-7-11;6-5(7,8)3-1-10-2-4(9)11-3/h3-7,12-14,16H,8-10H2,1-2H3;1-2H,(H2,9,11)
InChIKeySWHOBLYJBWSHER-UHFFFAOYSA-N
XLogP3.67
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221953
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide
CID 167221956
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(N-methylanilino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222149
1-[[(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]-3-phenylurea
CID 171556773
N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]benzenesulfonamide
CID 171556802
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]benzenesulfonamide
CID 171557169
2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine
CID 171558559
2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 171558696
N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfinamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 176953218
N-[(3,4-dihydroxyoxan-2-yl)methyl]benzenesulfonamide;propane;6-(trifluoromethyl)pyrazin-2-amine
CID 177015700
2-Methylpropane;2-[(phenylsulfanylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 177015781

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)-N-phenylsulfanylmethanamine;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)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine (CID 171557402) is 1-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-N-phenylsulfanylmethanamine;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)-N-phenylsulfanylmethanamine;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)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine is CC1(C)OC2CCOC(CNSc3ccccc3)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)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is SWHOBLYJBWSHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S.C5H4F3N3/c1-15(2)18-12-8-9-17-13(14(12)19-15)10-16-20-11-6-4-3-5-7-11;6-5(7,8)3-1-10-2-4(9)11-3/h3-7,12-14,16H,8-10H2,1-2H3;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)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine?
1-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 458.51 g/mol, XLogP of 3.67, 4 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)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).