benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate

C18H19F3N4O4 — CID 171557182

IUPACbenzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C18H19F3N4O4/c19-18(20,21)14-6-22-7-15(24-14)23-12-8-25(9-13(26)16(12)27)17(28)29-10-11-4-2-1-3-5-11/h1-7,12-13,16,26-27H,8-10H2,(H,23,24)/t12-,13-,16+/m0/s1
InChIKeySDAODESSJQYMCW-HEHGZKQESA-N
MW412.37 g/mol
LogP1.65
Rot. Bonds4

About benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate

benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 171557182) has the molecular formula C18H19F3N4O4 and a molecular weight of 412.37 g/mol. Its IUPAC name is benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
PubChem CID171557182
Molecular FormulaC18H19F3N4O4
Molecular Weight412.37 g/mol
Exact Mass412.14
IUPAC Namebenzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C18H19F3N4O4/c19-18(20,21)14-6-22-7-15(24-14)23-12-8-25(9-13(26)16(12)27)17(28)29-10-11-4-2-1-3-5-11/h1-7,12-13,16,26-27H,8-10H2,(H,23,24)/t12-,13-,16+/m0/s1
InChIKeySDAODESSJQYMCW-HEHGZKQESA-N
XLogP1.65
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate 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-chlorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542560
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542953
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrazin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134543370
(4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 134554593
2-[(3-Fluorophenyl)methoxymethyl]-6-piperazin-1-ylpyrazine
CID 22481994
benzyl(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
CID 58583490
Benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 69414793
Benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 69415634
(4S,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-{[3-(cyclohexylamino)pyrazin-2-yl]methyl}-oxazolidin-2-one
CID 117605283
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 117625692
benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 118892044

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate (CID 171557182) is benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is SDAODESSJQYMCW-HEHGZKQESA-N. The full InChI is InChI=1S/C18H19F3N4O4/c19-18(20,21)14-6-22-7-15(24-14)23-12-8-25(9-13(26)16(12)27)17(28)29-10-11-4-2-1-3-5-11/h1-7,12-13,16,26-27H,8-10H2,(H,23,24)/t12-,13-,16+/m0/s1.
What are the key properties of benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate?
benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171557182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).