methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

C19H26F3N3O8 — CID 177015187

IUPACmethyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H26F3N3O8/c1-30-16(27)10-32-6-5-31-9-15(26)23-7-12-18(29)17(28)11(8-33-12)24-14-4-2-3-13(25-14)19(20,21)22/h2-4,11-12,17-18,28-29H,5-10H2,1H3,(H,23,26)(H,24,25)/t11-,12+,17+,18-/m0/s1
InChIKeyWKXGBOIMXHQKTL-MIFHMHLRSA-N
MW481.42 g/mol
LogP-0.68
Rot. Bonds11

About methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (PubChem CID 177015187) has the molecular formula C19H26F3N3O8 and a molecular weight of 481.42 g/mol. Its IUPAC name is methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
PubChem CID177015187
Molecular FormulaC19H26F3N3O8
Molecular Weight481.42 g/mol
Exact Mass481.17
IUPAC Namemethyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H26F3N3O8/c1-30-16(27)10-32-6-5-31-9-15(26)23-7-12-18(29)17(28)11(8-33-12)24-14-4-2-3-13(25-14)19(20,21)22/h2-4,11-12,17-18,28-29H,5-10H2,1H3,(H,23,26)(H,24,25)/t11-,12+,17+,18-/m0/s1
InChIKeyWKXGBOIMXHQKTL-MIFHMHLRSA-N
XLogP-0.68
TPSA148.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408673
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408811
(2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)pyridin-2-yl]morpholin-2-yl]acetic acid
CID 58290397
(R)-tert-butyl 2-hydroxy-2-((R)-3-oxo-4-(6-(trifluoromethyl)pyridin-2-yl)morpholin-2-yl)acetate
CID 58290485
2-Acetyloxy-2-[3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetic acid
CID 76742839
Tert-butyl 2-hydroxy-2-[3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate
CID 76742889
tert-butyl 2-hydroxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate
CID 89688651
Propanoyl 2-hydroxy-2-[3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propanoate
CID 90239008
2-Hydroxy-2-[2-methyl-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetic acid
CID 90317737
2-hydroxy-2-[(2R)-2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetic acid
CID 118496185
2-Hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetic acid
CID 118496186
2-hydroxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetic acid
CID 118496193

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?
The IUPAC name of methyl 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 177015187) is methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is COC(=O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?
The InChIKey is WKXGBOIMXHQKTL-MIFHMHLRSA-N. The full InChI is InChI=1S/C19H26F3N3O8/c1-30-16(27)10-32-6-5-31-9-15(26)23-7-12-18(29)17(28)11(8-33-12)24-14-4-2-3-13(25-14)19(20,21)22/h2-4,11-12,17-18,28-29H,5-10H2,1H3,(H,23,26)(H,24,25)/t11-,12+,17+,18-/m0/s1.
What are the key properties of methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?
methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate has a molecular weight of 481.42 g/mol, XLogP of -0.68, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is sourced from PubChem (CID 177015187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).