3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide

C20H22FNO7 — CID 86697637

IUPAC3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Oc2ccc(F)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)c1
InChIInChI=1S/C20H22FNO7/c1-22-20(27)10-3-2-4-11(7-10)28-12-5-6-14(21)13(8-12)19-18(26)17(25)16(24)15(9-23)29-19/h2-8,15-19,23-26H,9H2,1H3,(H,22,27)/t15-,16-,17+,18+,19-/m1/s1
InChIKeyDWEDCUVTHJNJCS-ZSXDVEMLSA-N
MW407.39 g/mol
LogP0.49
Rot. Bonds5

About 3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide

3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide (PubChem CID 86697637) has the molecular formula C20H22FNO7 and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide
PubChem CID86697637
Molecular FormulaC20H22FNO7
Molecular Weight407.39 g/mol
Exact Mass407.14
IUPAC Name3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Oc2ccc(F)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)c1
InChIInChI=1S/C20H22FNO7/c1-22-20(27)10-3-2-4-11(7-10)28-12-5-6-14(21)13(8-12)19-18(26)17(25)16(24)15(9-23)29-19/h2-8,15-19,23-26H,9H2,1H3,(H,22,27)/t15-,16-,17+,18+,19-/m1/s1
InChIKeyDWEDCUVTHJNJCS-ZSXDVEMLSA-N
XLogP0.49
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-fluoro-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide
CID 86697639
N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide
CID 86697641
1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide
CID 123435829
N-methyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzamide
CID 78162143
dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate
CID 71732083
3-(4-bromophenoxy)-N-methylbenzamide
CID 169337021
N'-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzohydrazide
CID 3116836
3-[3-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 130469426
1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide
CID 71730798
(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10475978
3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 134423115
3-[3-chloro-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074061

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide?
The IUPAC name of 3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide (CID 86697637) is 3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide.
What is the SMILES notation for 3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide?
The canonical SMILES for 3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide is CNC(=O)c1cccc(Oc2ccc(F)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)c1.
What is the InChIKey of 3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide?
The InChIKey is DWEDCUVTHJNJCS-ZSXDVEMLSA-N. The full InChI is InChI=1S/C20H22FNO7/c1-22-20(27)10-3-2-4-11(7-10)28-12-5-6-14(21)13(8-12)19-18(26)17(25)16(24)15(9-23)29-19/h2-8,15-19,23-26H,9H2,1H3,(H,22,27)/t15-,16-,17+,18+,19-/m1/s1.
What are the key properties of 3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide?
3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide has a molecular weight of 407.39 g/mol, XLogP of 0.49, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 86697637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).