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

C18H24F3N3O8 — CID 171556558

IUPAC2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H24F3N3O8/c19-18(20,21)13-5-10(1-2-22-13)24-11-7-32-12(17(29)16(11)28)6-23-14(25)8-30-3-4-31-9-15(26)27/h1-2,5,11-12,16-17,28-29H,3-4,6-9H2,(H,22,24)(H,23,25)(H,26,27)/t11-,12+,16+,17-/m0/s1
InChIKeyZCJRRIPNWXVKEA-SONRMIBWSA-N
MW467.40 g/mol
LogP-0.76
Rot. Bonds11

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

2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (PubChem CID 171556558) 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-[[2-(trifluoromethyl)-4-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-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
PubChem CID171556558
Molecular FormulaC18H24F3N3O8
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC Name2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H24F3N3O8/c19-18(20,21)13-5-10(1-2-22-13)24-11-7-32-12(17(29)16(11)28)6-23-14(25)8-30-3-4-31-9-15(26)27/h1-2,5,11-12,16-17,28-29H,3-4,6-9H2,(H,22,24)(H,23,25)(H,26,27)/t11-,12+,16+,17-/m0/s1
InChIKeyZCJRRIPNWXVKEA-SONRMIBWSA-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-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid with MolForge

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Related Compounds

methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate
CID 53382590
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-2-methoxyacetamide
CID 28962238
2-Cyclohexyloxy-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]ethanone
CID 70821834
benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 171557658
tert-butyl N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)-4-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
CID 171558020
(2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol
CID 171558245
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
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
methyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 177015443
N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 154924322
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(pyridin-4-ylamino)oxane-3,4-diol
CID 170029654
[2-[(5-Oxomorpholin-3-yl)methyl]-4-pyridinyl]carbamic acid
CID 175806036

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-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-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (CID 171556558) is 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-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-[[2-(trifluoromethyl)-4-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-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is O=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The InChIKey is ZCJRRIPNWXVKEA-SONRMIBWSA-N. The full InChI is InChI=1S/C18H24F3N3O8/c19-18(20,21)13-5-10(1-2-22-13)24-11-7-32-12(17(29)16(11)28)6-23-14(25)8-30-3-4-31-9-15(26)27/h1-2,5,11-12,16-17,28-29H,3-4,6-9H2,(H,22,24)(H,23,25)(H,26,27)/t11-,12+,16+,17-/m0/s1.
What are the key properties of 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-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-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171556558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).