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

C19H20F3N3O4 — CID 171558400

IUPACbenzyl (3S,4R,5S)-3,4-dihydroxy-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](Nc2ccc(C(F)(F)F)cn2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C19H20F3N3O4/c20-19(21,22)13-6-7-16(23-8-13)24-14-9-25(10-15(26)17(14)27)18(28)29-11-12-4-2-1-3-5-12/h1-8,14-15,17,26-27H,9-11H2,(H,23,24)/t14-,15-,17+/m0/s1
InChIKeyWCKYBIJHTDDQGD-YQQAZPJKSA-N
MW411.38 g/mol
LogP2.26
Rot. Bonds4

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

benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 171558400) 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-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R,5S)-3,4-dihydroxy-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID171558400
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Namebenzyl (3S,4R,5S)-3,4-dihydroxy-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](Nc2ccc(C(F)(F)F)cn2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C19H20F3N3O4/c20-19(21,22)13-6-7-16(23-8-13)24-14-9-25(10-15(26)17(14)27)18(28)29-11-12-4-2-1-3-5-12/h1-8,14-15,17,26-27H,9-11H2,(H,23,24)/t14-,15-,17+/m0/s1
InChIKeyWCKYBIJHTDDQGD-YQQAZPJKSA-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-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

Benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 10268204
(S)-2-Benzyloxycarbonylamino-3-[5-methyl-2-oxo-4-(4-pyridin-2-yl-piperazin-1-yl)-2H-pyrimidin-1-yl]-propionic acid
CID 44291221
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]hexan-2-yl]carbamate
CID 71450342
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]hexan-2-yl]carbamate
CID 71453979
(S)-2-Benzyloxycarbonylamino-3-{5-methyl-2-oxo-4-[4-(pyridin-2-ylaminomethyl)-piperidin-1-yl]-2H-pyrimidin-1-yl}-propionic acid
CID 9809477
benzyl N-[2-oxo-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrimidin-4-yl]carbamate
CID 44144243
(S)-2-Benzyloxycarbonylamino-3-{5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)-piperidin-1-yl]-2H-pyrimidin-1-yl}-propionic acid
CID 44291486
(R)-3-Benzyloxycarbonylamino-4-{5-methyl-2-oxo-4-[4-(pyridin-2-ylaminomethyl)-piperidin-1-yl]-2H-pyrimidin-1-yl}-butyric acid
CID 44291498
1-Phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 2809777
(2S)-2-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
CID 58916177
[1-Phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propyl] carbamate
CID 67280947
[1-Phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)butyl] carbamate
CID 67281606

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate (CID 171558400) is benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](Nc2ccc(C(F)(F)F)cn2)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is WCKYBIJHTDDQGD-YQQAZPJKSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c20-19(21,22)13-6-7-16(23-8-13)24-14-9-25(10-15(26)17(14)27)18(28)29-11-12-4-2-1-3-5-12/h1-8,14-15,17,26-27H,9-11H2,(H,23,24)/t14-,15-,17+/m0/s1.
What are the key properties of benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[5-(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-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171558400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).