3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide

C21H24FNO6 — CID 144730405

IUPAC3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(OC3(CO)OCC(O)C(O)C3F)c(C)c2)c1
InChIInChI=1S/C21H24FNO6/c1-12-8-14(13-4-3-5-15(9-13)20(27)23-2)6-7-17(12)29-21(11-24)19(22)18(26)16(25)10-28-21/h3-9,16,18-19,24-26H,10-11H2,1-2H3,(H,23,27)
InChIKeyNYJBLDNWOREZQX-UHFFFAOYSA-N
MW405.42 g/mol
LogP1.18
Rot. Bonds5

About 3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide

3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide (PubChem CID 144730405) has the molecular formula C21H24FNO6 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide
PubChem CID144730405
Molecular FormulaC21H24FNO6
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(OC3(CO)OCC(O)C(O)C3F)c(C)c2)c1
InChIInChI=1S/C21H24FNO6/c1-12-8-14(13-4-3-5-15(9-13)20(27)23-2)6-7-17(12)29-21(11-24)19(22)18(26)16(25)10-28-21/h3-9,16,18-19,24-26H,10-11H2,1-2H3,(H,23,27)
InChIKeyNYJBLDNWOREZQX-UHFFFAOYSA-N
XLogP1.18
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide
CID 123986394
[(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 90441611
[(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 163510195
2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid
CID 90402098
[(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 134423213
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
3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074366
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
3-[4-(hydroxymethyl)phenyl]-N-methylbenzamide
CID 172740220
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
3-[4-[(S)-hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 121355428

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide (CID 144730405) is 3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(OC3(CO)OCC(O)C(O)C3F)c(C)c2)c1.
What is the InChIKey of 3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide?
The InChIKey is NYJBLDNWOREZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO6/c1-12-8-14(13-4-3-5-15(9-13)20(27)23-2)6-7-17(12)29-21(11-24)19(22)18(26)16(25)10-28-21/h3-9,16,18-19,24-26H,10-11H2,1-2H3,(H,23,27).
What are the key properties of 3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide?
3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide has a molecular weight of 405.42 g/mol, XLogP of 1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 144730405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).