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

C19H20F3N3O4 — CID 171557253

IUPACbenzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C19H20F3N3O4/c20-19(21,22)15-7-4-8-16(24-15)23-13-9-25(10-14(26)17(13)27)18(28)29-11-12-5-2-1-3-6-12/h1-8,13-14,17,26-27H,9-11H2,(H,23,24)/t13-,14-,17+/m0/s1
InChIKeyQGXXTXRVBLAGLN-GRDNDAEWSA-N
MW411.38 g/mol
LogP2.26
Rot. Bonds4

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

benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 171557253) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID171557253
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Namebenzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C19H20F3N3O4/c20-19(21,22)15-7-4-8-16(24-15)23-13-9-25(10-14(26)17(13)27)18(28)29-11-12-5-2-1-3-6-12/h1-8,13-14,17,26-27H,9-11H2,(H,23,24)/t13-,14-,17+/m0/s1
InChIKeyQGXXTXRVBLAGLN-GRDNDAEWSA-N
XLogP2.26
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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N-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126539168
US8592410, Comparator 2
CID 59635702
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134554655
(2S)-3-[5-methyl-2-oxo-4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 9809476
4-[5-Methyl-2-oxo-4-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 9961095
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
CID 10165368
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate
CID 20596594
(9R,13R)-4-(1-methoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 21044418
(9R,13R)-4-(1-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 21044420
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-hydroxyethyl)carbamate
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CID 58109347

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate (CID 171557253) is benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](Nc2cccc(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)-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is QGXXTXRVBLAGLN-GRDNDAEWSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c20-19(21,22)15-7-4-8-16(24-15)23-13-9-25(10-14(26)17(13)27)18(28)29-11-12-5-2-1-3-6-12/h1-8,13-14,17,26-27H,9-11H2,(H,23,24)/t13-,14-,17+/m0/s1.
What are the key properties of benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 411.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171557253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).