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

C19H25F3N2O7 — CID 177015595

IUPAC2-[2-[2-[[(2S,3R,6R)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid
SMILESC[C@@H]1CC[C@@H](Oc2cccc(C(F)(F)F)n2)[C@@H](C(=O)NCCOCCOCC(=O)O)O1
InChIInChI=1S/C19H25F3N2O7/c1-12-5-6-13(31-15-4-2-3-14(24-15)19(20,21)22)17(30-12)18(27)23-7-8-28-9-10-29-11-16(25)26/h2-4,12-13,17H,5-11H2,1H3,(H,23,27)(H,25,26)/t12-,13-,17+/m1/s1
InChIKeyTXOPMDXLXCQVTF-XNJGSVPQSA-N
MW450.41 g/mol
LogP1.65
Rot. Bonds11

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

2-[2-[2-[[(2S,3R,6R)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid (PubChem CID 177015595) has the molecular formula C19H25F3N2O7 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-[2-[2-[[(2S,3R,6R)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[(2S,3R,6R)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid
PubChem CID177015595
Molecular FormulaC19H25F3N2O7
Molecular Weight450.41 g/mol
Exact Mass450.16
IUPAC Name2-[2-[2-[[(2S,3R,6R)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid
SMILESC[C@@H]1CC[C@@H](Oc2cccc(C(F)(F)F)n2)[C@@H](C(=O)NCCOCCOCC(=O)O)O1
InChIInChI=1S/C19H25F3N2O7/c1-12-5-6-13(31-15-4-2-3-14(24-15)19(20,21)22)17(30-12)18(27)23-7-8-28-9-10-29-11-16(25)26/h2-4,12-13,17H,5-11H2,1H3,(H,23,27)(H,25,26)/t12-,13-,17+/m1/s1
InChIKeyTXOPMDXLXCQVTF-XNJGSVPQSA-N
XLogP1.65
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-2-one
CID 164633469
(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-[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-[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
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2S,3R,6R)-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,6R)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid (CID 177015595) is 2-[2-[2-[[(2S,3R,6R)-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,6R)-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,6R)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid is C[C@@H]1CC[C@@H](Oc2cccc(C(F)(F)F)n2)[C@@H](C(=O)NCCOCCOCC(=O)O)O1.
What is the InChIKey of 2-[2-[2-[[(2S,3R,6R)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid?
The InChIKey is TXOPMDXLXCQVTF-XNJGSVPQSA-N. The full InChI is InChI=1S/C19H25F3N2O7/c1-12-5-6-13(31-15-4-2-3-14(24-15)19(20,21)22)17(30-12)18(27)23-7-8-28-9-10-29-11-16(25)26/h2-4,12-13,17H,5-11H2,1H3,(H,23,27)(H,25,26)/t12-,13-,17+/m1/s1.
What are the key properties of 2-[2-[2-[[(2S,3R,6R)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid?
2-[2-[2-[[(2S,3R,6R)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid has a molecular weight of 450.41 g/mol, XLogP of 1.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2S,3R,6R)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 177015595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).