2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid

C18H23F3N2O9 — CID 171558436

IUPAC2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23F3N2O9/c19-18(20,21)12-2-1-3-14(23-12)32-11-7-31-10(16(27)17(11)28)6-22-13(24)8-29-4-5-30-9-15(25)26/h1-3,10-11,16-17,27-28H,4-9H2,(H,22,24)(H,25,26)/t10-,11+,16+,17-/m1/s1
InChIKeyKDMUUFJGYWIEFL-VGGPVPOVSA-N
MW468.38 g/mol
LogP-0.80
Rot. Bonds11

About 2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid

2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (PubChem CID 171558436) has the molecular formula C18H23F3N2O9 and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
PubChem CID171558436
Molecular FormulaC18H23F3N2O9
Molecular Weight468.38 g/mol
Exact Mass468.14
IUPAC Name2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23F3N2O9/c19-18(20,21)12-2-1-3-14(23-12)32-11-7-31-10(16(27)17(11)28)6-22-13(24)8-29-4-5-30-9-15(25)26/h1-3,10-11,16-17,27-28H,4-9H2,(H,22,24)(H,25,26)/t10-,11+,16+,17-/m1/s1
InChIKeyKDMUUFJGYWIEFL-VGGPVPOVSA-N
XLogP-0.80
TPSA156.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid with MolForge

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Related Compounds

Acetamide, N-(3-(dimethylamino)propyl)-2-((2-ethyl-6-methyl-3-pyridinyl)oxy)-, ethanedioate (1:2)
CID 2843268
(3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-2-one
CID 164633469
(3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid
CID 68988601
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)pyridin-2-yl]oxypropanoic acid
CID 118862899
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid
CID 118862903
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 147782184
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide
CID 155303024
2-(4-chlorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide
CID 155303069
2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]acetamide
CID 171556615
(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 171556933
lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide
CID 171556977
(3S,4S,5S)-1-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171557089

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (CID 171558436) is 2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is O=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The InChIKey is KDMUUFJGYWIEFL-VGGPVPOVSA-N. The full InChI is InChI=1S/C18H23F3N2O9/c19-18(20,21)12-2-1-3-14(23-12)32-11-7-31-10(16(27)17(11)28)6-22-13(24)8-29-4-5-30-9-15(25)26/h1-3,10-11,16-17,27-28H,4-9H2,(H,22,24)(H,25,26)/t10-,11+,16+,17-/m1/s1.
What are the key properties of 2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid has a molecular weight of 468.38 g/mol, XLogP of -0.80, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171558436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).