5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide

C23H23F6NO4 — CID 100784234

About 5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide

5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide (PubChem CID 100784234) has the molecular formula C23H23F6NO4 and a molecular weight of 491.43 g/mol. Its IUPAC name is 5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide
• PubChem CID: 100784234
• Molecular Formula: C23H23F6NO4
• Molecular Weight: 491.43 g/mol
• Exact Mass: 491.15
• IUPAC Name: 5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide
• SMILES: CC(C)Oc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)cc1C(F)(F)F
• InChI: InChI=1S/C23H23F6NO4/c1-13(2)34-18-8-7-16(10-17(18)23(27,28)29)30-20(31)21(3)11-32-19(33-12-21)14-5-4-6-15(9-14)22(24,25)26/h4-10,13,19H,11-12H2,1-3H3,(H,30,31)
• InChIKey: LEEOSIMUXZRPLO-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.43
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide?

The IUPAC name of 5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide (CID 100784234) is 5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide.

What is the SMILES notation for 5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide?

The canonical SMILES for 5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide is CC(C)Oc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)cc1C(F)(F)F.

What is the InChIKey of 5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide?

The InChIKey is LEEOSIMUXZRPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO4/c1-13(2)34-18-8-7-16(10-17(18)23(27,28)29)30-20(31)21(3)11-32-19(33-12-21)14-5-4-6-15(9-14)22(24,25)26/h4-10,13,19H,11-12H2,1-3H3,(H,30,31).

What are the key properties of 5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide?

5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide has a molecular weight of 491.43 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 100784234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).