3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide

C21H24FNO6 — CID 71099235

IUPAC3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(CC3OC(CO)C(O)C(O)C3O)c(F)c2)c1
InChIInChI=1S/C21H24FNO6/c1-23-21(28)14-4-2-3-11(7-14)12-5-6-13(15(22)8-12)9-16-18(25)20(27)19(26)17(10-24)29-16/h2-8,16-20,24-27H,9-10H2,1H3,(H,23,28)
InChIKeyIELXJAPUGJAYLX-UHFFFAOYSA-N
MW405.42 g/mol
LogP0.24
Rot. Bonds5

About 3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide

3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide (PubChem CID 71099235) has the molecular formula C21H24FNO6 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
PubChem CID71099235
Molecular FormulaC21H24FNO6
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(CC3OC(CO)C(O)C(O)C3O)c(F)c2)c1
InChIInChI=1S/C21H24FNO6/c1-23-21(28)14-4-2-3-11(7-14)12-5-6-13(15(22)8-12)9-16-18(25)20(27)19(26)17(10-24)29-16/h2-8,16-20,24-27H,9-10H2,1H3,(H,23,28)
InChIKeyIELXJAPUGJAYLX-UHFFFAOYSA-N
XLogP0.24
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide?
The IUPAC name of 3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide (CID 71099235) is 3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(CC3OC(CO)C(O)C(O)C3O)c(F)c2)c1.
What is the InChIKey of 3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide?
The InChIKey is IELXJAPUGJAYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO6/c1-23-21(28)14-4-2-3-11(7-14)12-5-6-13(15(22)8-12)9-16-18(25)20(27)19(26)17(10-24)29-16/h2-8,16-20,24-27H,9-10H2,1H3,(H,23,28).
What are the key properties of 3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide?
3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide has a molecular weight of 405.42 g/mol, XLogP of 0.24, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 71099235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).