5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide

C23H27FN2O7 — CID 71099242

IUPAC5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC)cc(-c2ccc(CC3OC(CO)C(O)C(O)C3O)c(F)c2)c1
InChIInChI=1S/C23H27FN2O7/c1-25-22(31)14-5-13(6-15(7-14)23(32)26-2)11-3-4-12(16(24)8-11)9-17-19(28)21(30)20(29)18(10-27)33-17/h3-8,17-21,27-30H,9-10H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyWAAYDFXIHCYSNN-UHFFFAOYSA-N
MW462.47 g/mol
LogP-0.40
Rot. Bonds6

About 5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide

5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide (PubChem CID 71099242) has the molecular formula C23H27FN2O7 and a molecular weight of 462.47 g/mol. Its IUPAC name is 5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
PubChem CID71099242
Molecular FormulaC23H27FN2O7
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC)cc(-c2ccc(CC3OC(CO)C(O)C(O)C3O)c(F)c2)c1
InChIInChI=1S/C23H27FN2O7/c1-25-22(31)14-5-13(6-15(7-14)23(32)26-2)11-3-4-12(16(24)8-11)9-17-19(28)21(30)20(29)18(10-27)33-17/h3-8,17-21,27-30H,9-10H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyWAAYDFXIHCYSNN-UHFFFAOYSA-N
XLogP-0.40
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 130408860
7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2H-isoquinolin-1-one
CID 130408992
3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
CID 130409041
3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130409082
N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
CID 130409100
3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130408951
N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
CID 130409032
3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
CID 130408883
3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide
CID 137700797
1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10312112
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59734746
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59734754

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The IUPAC name of 5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide (CID 71099242) is 5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide is CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(CC3OC(CO)C(O)C(O)C3O)c(F)c2)c1.
What is the InChIKey of 5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The InChIKey is WAAYDFXIHCYSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O7/c1-25-22(31)14-5-13(6-15(7-14)23(32)26-2)11-3-4-12(16(24)8-11)9-17-19(28)21(30)20(29)18(10-27)33-17/h3-8,17-21,27-30H,9-10H2,1-2H3,(H,25,31)(H,26,32).
What are the key properties of 5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide has a molecular weight of 462.47 g/mol, XLogP of -0.40, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 71099242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).