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

C24H24F7N3O8 — CID 171556933

IUPAC(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
SMILESO=C(COCCOCC(=O)Oc1c(F)c(F)cc(F)c1F)NC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H24F7N3O8/c25-11-6-12(26)20(28)23(19(11)27)42-18(36)10-40-5-4-39-9-17(35)32-7-14-22(38)21(37)13(8-41-14)33-16-3-1-2-15(34-16)24(29,30)31/h1-3,6,13-14,21-22,37-38H,4-5,7-10H2,(H,32,35)(H,33,34)/t13-,14+,21+,22-/m0/s1
InChIKeyGVOALXKVKHLOEX-CCFWVRKCSA-N
MW615.46 g/mol
LogP1.31
Rot. Bonds12

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

(2,3,5,6-tetrafluorophenyl) 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 171556933) has the molecular formula C24H24F7N3O8 and a molecular weight of 615.46 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 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 Name(2,3,5,6-tetrafluorophenyl) 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 CID171556933
Molecular FormulaC24H24F7N3O8
Molecular Weight615.46 g/mol
Exact Mass615.15
IUPAC Name(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
SMILESO=C(COCCOCC(=O)Oc1c(F)c(F)cc(F)c1F)NC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H24F7N3O8/c25-11-6-12(26)20(28)23(19(11)27)42-18(36)10-40-5-4-39-9-17(35)32-7-14-22(38)21(37)13(8-41-14)33-16-3-1-2-15(34-16)24(29,30)31/h1-3,6,13-14,21-22,37-38H,4-5,7-10H2,(H,32,35)(H,33,34)/t13-,14+,21+,22-/m0/s1
InChIKeyGVOALXKVKHLOEX-CCFWVRKCSA-N
XLogP1.31
TPSA148.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.46
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,5,6-tetrafluorophenyl) 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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4,6-dimethylpyridin-2-yl)-2-[(2-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69066027
N-(4,6-dimethylpyridin-2-yl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69069069
N-(4,6-dimethylpyridin-2-yl)-2-[(4-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69070701
N-(4,6-dimethylpyridin-2-yl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69072093
2-[(2,5-difluorophenoxy)methyl]-N-(4,6-dimethylpyridin-2-yl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69075486
2,2-difluoro-2-(4-fluorophenoxy)-N-[6-(hydroxymethyl)pyridin-2-yl]acetamide
CID 132010031
(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 171400059
(2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171557820
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
(2R,3R,4R,5S)-5-[[6-(trifluoromethoxy)-2-pyridinyl]amino]-2-[[6-(trifluoromethoxy)-2-pyridinyl]oxymethyl]oxane-3,4-diol
CID 171558379
2-[2-[2-[[(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 171558388
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

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 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 (2,3,5,6-tetrafluorophenyl) 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 171556933) is (2,3,5,6-tetrafluorophenyl) 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 (2,3,5,6-tetrafluorophenyl) 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 (2,3,5,6-tetrafluorophenyl) 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 O=C(COCCOCC(=O)Oc1c(F)c(F)cc(F)c1F)NC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 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 GVOALXKVKHLOEX-CCFWVRKCSA-N. The full InChI is InChI=1S/C24H24F7N3O8/c25-11-6-12(26)20(28)23(19(11)27)42-18(36)10-40-5-4-39-9-17(35)32-7-14-22(38)21(37)13(8-41-14)33-16-3-1-2-15(34-16)24(29,30)31/h1-3,6,13-14,21-22,37-38H,4-5,7-10H2,(H,32,35)(H,33,34)/t13-,14+,21+,22-/m0/s1.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?
(2,3,5,6-tetrafluorophenyl) 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 615.46 g/mol, XLogP of 1.31, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 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 171556933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).