2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid

C19H25F3N2O9 — CID 171557261

IUPAC2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid
SMILESC[C@H]1O[C@H](C(=O)NCCOCCOCC(=O)O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H25F3N2O9/c1-10-14(27)15(28)16(33-12-4-2-3-11(24-12)19(20,21)22)17(32-10)18(29)23-5-6-30-7-8-31-9-13(25)26/h2-4,10,14-17,27-28H,5-9H2,1H3,(H,23,29)(H,25,26)/t10-,14+,15+,16-,17+/m1/s1
InChIKeyHMSSFKKMIWRZJA-BDNDHPQMSA-N
MW482.41 g/mol
LogP-0.41
Rot. Bonds11

About 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid

2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid (PubChem CID 171557261) has the molecular formula C19H25F3N2O9 and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid
PubChem CID171557261
Molecular FormulaC19H25F3N2O9
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid
SMILESC[C@H]1O[C@H](C(=O)NCCOCCOCC(=O)O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H25F3N2O9/c1-10-14(27)15(28)16(33-12-4-2-3-11(24-12)19(20,21)22)17(32-10)18(29)23-5-6-30-7-8-31-9-13(25)26/h2-4,10,14-17,27-28H,5-9H2,1H3,(H,23,29)(H,25,26)/t10-,14+,15+,16-,17+/m1/s1
InChIKeyHMSSFKKMIWRZJA-BDNDHPQMSA-N
XLogP-0.41
TPSA156.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 5-0.41
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-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid with MolForge

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Related Compounds

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
1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone
CID 171557050
1-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]pyrrolidin-2-one
CID 171557849
2-[2-(2-aminoethoxy)ethoxy]-N-[(3,4-dihydroxyoxan-2-yl)methyl]acetamide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558212
tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate
CID 171558416
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
(2S,3R,4S,5R,6R)-5-hydroxy-4-(hydroxymethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxamide
CID 171558718
(3aS,4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
CID 171558774
(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid
CID 171558805
(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxamide
CID 171558856
(2S,3R,4S,5R,6R)-N-[2-[2-[2-[3-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]propylamino]-2-oxoethoxy]ethoxy]ethyl]-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxamide
CID 176307081
4,5-Dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxamide
CID 176307129

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid (CID 171557261) is 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid is C[C@H]1O[C@H](C(=O)NCCOCCOCC(=O)O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid?
The InChIKey is HMSSFKKMIWRZJA-BDNDHPQMSA-N. The full InChI is InChI=1S/C19H25F3N2O9/c1-10-14(27)15(28)16(33-12-4-2-3-11(24-12)19(20,21)22)17(32-10)18(29)23-5-6-30-7-8-31-9-13(25)26/h2-4,10,14-17,27-28H,5-9H2,1H3,(H,23,29)(H,25,26)/t10-,14+,15+,16-,17+/m1/s1.
What are the key properties of 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid?
2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid has a molecular weight of 482.41 g/mol, XLogP of -0.41, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171557261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).