1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one

C16H20F3N3O4 — CID 171557221

IUPAC1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1C[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20F3N3O4/c17-16(18,19)11-3-1-4-12(21-11)20-9-8-26-10(15(25)14(9)24)7-22-6-2-5-13(22)23/h1,3-4,9-10,14-15,24-25H,2,5-8H2,(H,20,21)/t9-,10+,14+,15-/m0/s1
InChIKeyWBLUPFAEUYCJRU-RZCHIYRCSA-N
MW375.35 g/mol
LogP0.62
Rot. Bonds4

About 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one

1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one (PubChem CID 171557221) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one
PubChem CID171557221
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1C[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20F3N3O4/c17-16(18,19)11-3-1-4-12(21-11)20-9-8-26-10(15(25)14(9)24)7-22-6-2-5-13(22)23/h1,3-4,9-10,14-15,24-25H,2,5-8H2,(H,20,21)/t9-,10+,14+,15-/m0/s1
InChIKeyWBLUPFAEUYCJRU-RZCHIYRCSA-N
XLogP0.62
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408811
2-hydroxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetic acid
CID 118496193
2-Hydroxy-2-[3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetic acid
CID 118496195
4-[(3-Methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one
CID 130413510
Ethane;ethanol;4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one
CID 145651866
N-(3,4-difluorophenyl)-N-ethyl-4-[[(4R)-3-hydroxyoxan-4-yl]amino]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 156077162
(2S,4S)-N-(3,4-difluorophenyl)-N-ethyl-4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 156077169
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039408
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039925
tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butylcarbamoyl]pyrrolidine-1-carboxylate
CID 164916907
(2R,3R,4R,5S)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975288
(2R,3R,4R,5R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975541

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one (CID 171557221) is 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one is O=C1CCCN1C[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is WBLUPFAEUYCJRU-RZCHIYRCSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c17-16(18,19)11-3-1-4-12(21-11)20-9-8-26-10(15(25)14(9)24)7-22-6-2-5-13(22)23/h1,3-4,9-10,14-15,24-25H,2,5-8H2,(H,20,21)/t9-,10+,14+,15-/m0/s1.
What are the key properties of 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one?
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 375.35 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171557221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).