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

C18H24F3N3O8 — CID 171558250

IUPAC2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H24F3N3O8/c19-18(20,21)12-2-1-3-13(24-12)23-10-7-32-11(17(29)16(10)28)6-22-14(25)8-30-4-5-31-9-15(26)27/h1-3,10-11,16-17,28-29H,4-9H2,(H,22,25)(H,23,24)(H,26,27)/t10-,11+,16+,17-/m0/s1
InChIKeyPTEXCUQQNXDZNI-LJYYHZRSSA-N
MW467.40 g/mol
LogP-0.76
Rot. Bonds11

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

2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (PubChem CID 171558250) has the molecular formula C18H24F3N3O8 and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
PubChem CID171558250
Molecular FormulaC18H24F3N3O8
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC Name2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H24F3N3O8/c19-18(20,21)12-2-1-3-13(24-12)23-10-7-32-11(17(29)16(10)28)6-22-14(25)8-30-4-5-31-9-15(26)27/h1-3,10-11,16-17,28-29H,4-9H2,(H,22,25)(H,23,24)(H,26,27)/t10-,11+,16+,17-/m0/s1
InChIKeyPTEXCUQQNXDZNI-LJYYHZRSSA-N
XLogP-0.76
TPSA159.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid 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 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (CID 171558250) is 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is O=C(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 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The InChIKey is PTEXCUQQNXDZNI-LJYYHZRSSA-N. The full InChI is InChI=1S/C18H24F3N3O8/c19-18(20,21)12-2-1-3-13(24-12)23-10-7-32-11(17(29)16(10)28)6-22-14(25)8-30-4-5-31-9-15(26)27/h1-3,10-11,16-17,28-29H,4-9H2,(H,22,25)(H,23,24)(H,26,27)/t10-,11+,16+,17-/m0/s1.
What are the key properties of 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid has a molecular weight of 467.40 g/mol, XLogP of -0.76, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171558250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).