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

C19H26F3N3O8 — CID 177015443

IUPACmethyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H26F3N3O8/c1-30-16(27)10-32-5-4-31-9-15(26)24-7-13-18(29)17(28)12(8-33-13)25-11-2-3-23-14(6-11)19(20,21)22/h2-3,6,12-13,17-18,28-29H,4-5,7-10H2,1H3,(H,23,25)(H,24,26)/t12-,13+,17+,18-/m0/s1
InChIKeyXAWSLEUUEYXHCM-DECQCQTCSA-N
MW481.42 g/mol
LogP-0.68
Rot. Bonds11

About 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

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 (PubChem CID 177015443) 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-[[2-(trifluoromethyl)-4-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-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
PubChem CID177015443
Molecular FormulaC19H26F3N3O8
Molecular Weight481.42 g/mol
Exact Mass481.17
IUPAC Namemethyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H26F3N3O8/c1-30-16(27)10-32-5-4-31-9-15(26)24-7-13-18(29)17(28)12(8-33-13)25-11-2-3-23-14(6-11)19(20,21)22/h2-3,6,12-13,17-18,28-29H,4-5,7-10H2,1H3,(H,23,25)(H,24,26)/t12-,13+,17+,18-/m0/s1
InChIKeyXAWSLEUUEYXHCM-DECQCQTCSA-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-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate with MolForge

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Launch Full Analysis

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
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=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 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?
The InChIKey is XAWSLEUUEYXHCM-DECQCQTCSA-N. The full InChI is InChI=1S/C19H26F3N3O8/c1-30-16(27)10-32-5-4-31-9-15(26)24-7-13-18(29)17(28)12(8-33-13)25-11-2-3-23-14(6-11)19(20,21)22/h2-3,6,12-13,17-18,28-29H,4-5,7-10H2,1H3,(H,23,25)(H,24,26)/t12-,13+,17+,18-/m0/s1.
What are the key properties of 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?
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 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-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is sourced from PubChem (CID 177015443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).