benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate

C19H19F3N2O5 — CID 171557328

IUPACbenzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C19H19F3N2O5/c20-19(21,22)15-7-4-8-16(23-15)29-14-10-24(9-13(25)17(14)26)18(27)28-11-12-5-2-1-3-6-12/h1-8,13-14,17,25-26H,9-11H2/t13-,14-,17-/m0/s1
InChIKeyWHESUPLBROBCHW-ZQIUZPCESA-N
MW412.36 g/mol
LogP2.22
Rot. Bonds4

About benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate

benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 171557328) has the molecular formula C19H19F3N2O5 and a molecular weight of 412.36 g/mol. Its IUPAC name is benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID171557328
Molecular FormulaC19H19F3N2O5
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Namebenzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C19H19F3N2O5/c20-19(21,22)15-7-4-8-16(23-15)29-14-10-24(9-13(25)17(14)26)18(27)28-11-12-5-2-1-3-6-12/h1-8,13-14,17,25-26H,9-11H2/t13-,14-,17-/m0/s1
InChIKeyWHESUPLBROBCHW-ZQIUZPCESA-N
XLogP2.22
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

(3R)-3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-phenylpiperidine-1-carboxamide
CID 122517020
(3S)-3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-phenylpiperidine-1-carboxamide
CID 122517043
(5R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)-3-fluoro-phenyl]-5-[(6-methyl-2-pyridyl)oxymethyl]oxazolidin-2-one
CID 497372
(S)-1-(6-(4-(2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy)phenyl) pyridin-2-yl)ethane-1,2-diol
CID 117616661
4-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 122516912
1-[(3S)-3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 122516919
US11072585, Example 41
CID 122536431
US11141410, Example 60
CID 129273455
(3S)-3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 132253120
1-[(3S)-3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
CID 132253134
(3R)-3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 132253158
2-(4-fluorophenoxy)-1-[2-(2-methoxyethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
CID 91917891

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 171557328) is benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is WHESUPLBROBCHW-ZQIUZPCESA-N. The full InChI is InChI=1S/C19H19F3N2O5/c20-19(21,22)15-7-4-8-16(23-15)29-14-10-24(9-13(25)17(14)26)18(27)28-11-12-5-2-1-3-6-12/h1-8,13-14,17,25-26H,9-11H2/t13-,14-,17-/m0/s1.
What are the key properties of benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 412.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 171557328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).