benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine

C21H25F3N4O4 — CID 171557099

IUPACbenzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCN(C(=O)OCc3ccccc3)CC2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C16H21NO4.C5H4F3N3/c1-16(2)20-13-8-9-17(10-14(13)21-16)15(18)19-11-12-6-4-3-5-7-12;6-5(7,8)3-1-10-2-4(9)11-3/h3-7,13-14H,8-11H2,1-2H3;1-2H,(H2,9,11)
InChIKeyGFZZHOBGHSKEOY-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.63
Rot. Bonds2

About benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine

benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557099) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Namebenzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557099
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Namebenzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCN(C(=O)OCc3ccccc3)CC2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C16H21NO4.C5H4F3N3/c1-16(2)20-13-8-9-17(10-14(13)21-16)15(18)19-11-12-6-4-3-5-7-12;6-5(7,8)3-1-10-2-4(9)11-3/h3-7,13-14H,8-11H2,1-2H3;1-2H,(H2,9,11)
InChIKeyGFZZHOBGHSKEOY-UHFFFAOYSA-N
XLogP3.63
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 124107504
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542953
benzyl(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
CID 58583490
(4-Methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 124107503
benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 130342158
(4-Fluorophenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542952
Benzyl 5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 141718871
Ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 145200374
benzyl 2-[2-[[(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]methylamino]-2-oxoethoxy]acetate
CID 171556981
benzyl 4-[5-[[(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]pyrazin-2-yl]piperazine-1-carboxylate
CID 171557078
benzyl N-[2-[2-[2-[[(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]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 171557080
benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 171557182

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine (CID 171557099) is benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine is CC1(C)OC2CCN(C(=O)OCc3ccccc3)CC2O1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is GFZZHOBGHSKEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4.C5H4F3N3/c1-16(2)20-13-8-9-17(10-14(13)21-16)15(18)19-11-12-6-4-3-5-7-12;6-5(7,8)3-1-10-2-4(9)11-3/h3-7,13-14H,8-11H2,1-2H3;1-2H,(H2,9,11).
What are the key properties of benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine?
benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 454.45 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).