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

C22H24F3NO6 — CID 71099229

IUPACN-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(CC3OC(CO)C(O)C(O)C3O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C22H24F3NO6/c1-26-21(31)14-4-2-3-11(7-14)12-5-6-13(15(8-12)22(23,24)25)9-16-18(28)20(30)19(29)17(10-27)32-16/h2-8,16-20,27-30H,9-10H2,1H3,(H,26,31)
InChIKeyCRCDBCWYFMFYLM-UHFFFAOYSA-N
MW455.43 g/mol
LogP1.12
Rot. Bonds5

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

N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide (PubChem CID 71099229) has the molecular formula C22H24F3NO6 and a molecular weight of 455.43 g/mol. Its IUPAC name is N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
PubChem CID71099229
Molecular FormulaC22H24F3NO6
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC NameN-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(CC3OC(CO)C(O)C(O)C3O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C22H24F3NO6/c1-26-21(31)14-4-2-3-11(7-14)12-5-6-13(15(8-12)22(23,24)25)9-16-18(28)20(30)19(29)17(10-27)32-16/h2-8,16-20,27-30H,9-10H2,1H3,(H,26,31)
InChIKeyCRCDBCWYFMFYLM-UHFFFAOYSA-N
XLogP1.12
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide
CID 59734782
3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
CID 71099235
1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide
CID 71099238
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide?
The IUPAC name of N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide (CID 71099229) is N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide.
What is the SMILES notation for N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide?
The canonical SMILES for N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide is CNC(=O)c1cccc(-c2ccc(CC3OC(CO)C(O)C(O)C3O)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide?
The InChIKey is CRCDBCWYFMFYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO6/c1-26-21(31)14-4-2-3-11(7-14)12-5-6-13(15(8-12)22(23,24)25)9-16-18(28)20(30)19(29)17(10-27)32-16/h2-8,16-20,27-30H,9-10H2,1H3,(H,26,31).
What are the key properties of N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide?
N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide has a molecular weight of 455.43 g/mol, XLogP of 1.12, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 71099229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).