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

C24H27F3N2O7 — CID 71099238

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

1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 71099238) has the molecular formula C24H27F3N2O7 and a molecular weight of 512.48 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide
• PubChem CID: 71099238
• Molecular Formula: C24H27F3N2O7
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.18
• IUPAC Name: 1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide
• SMILES: CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(CC3OC(CO)C(O)C(O)C3O)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C24H27F3N2O7/c1-28-22(34)14-5-13(6-15(7-14)23(35)29-2)11-3-4-12(16(8-11)24(25,26)27)9-17-19(31)21(33)20(32)18(10-30)36-17/h3-8,17-21,30-33H,9-10H2,1-2H3,(H,28,34)(H,29,35)
• InChIKey: JXCSOILAKQMHGH-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 148.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 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) is 1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide is CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(CC3OC(CO)C(O)C(O)C3O)c(C(F)(F)F)c2)c1.

What is the InChIKey of 1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide?

The InChIKey is JXCSOILAKQMHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O7/c1-28-22(34)14-5-13(6-15(7-14)23(35)29-2)11-3-4-12(16(8-11)24(25,26)27)9-17-19(31)21(33)20(32)18(10-30)36-17/h3-8,17-21,30-33H,9-10H2,1-2H3,(H,28,34)(H,29,35).

What are the key properties of 1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide?

1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 512.48 g/mol, XLogP of 0.48, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 71099238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).