3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide

C22H26FNO7 — CID 90402216

IUPAC3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
SMILESCNC(=O)c1cc(F)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@]3(C)O)c(C)c2)c1
InChIInChI=1S/C22H26FNO7/c1-11-6-12(13-7-14(20(28)24-3)9-15(23)8-13)4-5-16(11)30-21-22(2,29)19(27)18(26)17(10-25)31-21/h4-9,17-19,21,25-27,29H,10H2,1-3H3,(H,24,28)/t17-,18-,19+,21+,22-/m1/s1
InChIKeyJFZDVRAIFFTWFF-PIBZIWMISA-N
MW435.45 g/mol
LogP0.73
Rot. Bonds5

About 3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide

3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide (PubChem CID 90402216) has the molecular formula C22H26FNO7 and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
PubChem CID90402216
Molecular FormulaC22H26FNO7
Molecular Weight435.45 g/mol
Exact Mass435.17
IUPAC Name3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
SMILESCNC(=O)c1cc(F)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@]3(C)O)c(C)c2)c1
InChIInChI=1S/C22H26FNO7/c1-11-6-12(13-7-14(20(28)24-3)9-15(23)8-13)4-5-16(11)30-21-22(2,29)19(27)18(26)17(10-25)31-21/h4-9,17-19,21,25-27,29H,10H2,1-3H3,(H,24,28)/t17-,18-,19+,21+,22-/m1/s1
InChIKeyJFZDVRAIFFTWFF-PIBZIWMISA-N
XLogP0.73
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 90402416
methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzoate
CID 85471159
(2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 134423321
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 85471104
6-(hydroxymethyl)-2-[4-[3-(4-methoxy-3-methylphenyl)phenyl]-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 123911590
[2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone
CID 90441526
2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 123278905
4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 123806904
(2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 90441523
(2R,3S,4S,5S,6R)-2-[4-(2,5-dimethoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 85471358
6-[[[3-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]methylamino]methyl]oxane-2,3,4,5-tetrol
CID 123864323

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide?
The IUPAC name of 3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide (CID 90402216) is 3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide?
The canonical SMILES for 3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide is CNC(=O)c1cc(F)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@]3(C)O)c(C)c2)c1.
What is the InChIKey of 3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide?
The InChIKey is JFZDVRAIFFTWFF-PIBZIWMISA-N. The full InChI is InChI=1S/C22H26FNO7/c1-11-6-12(13-7-14(20(28)24-3)9-15(23)8-13)4-5-16(11)30-21-22(2,29)19(27)18(26)17(10-25)31-21/h4-9,17-19,21,25-27,29H,10H2,1-3H3,(H,24,28)/t17-,18-,19+,21+,22-/m1/s1.
What are the key properties of 3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide?
3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide has a molecular weight of 435.45 g/mol, XLogP of 0.73, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide is sourced from PubChem (CID 90402216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).