6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide

C34H31F3N4O4 — CID 18766345

About 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide

6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide (PubChem CID 18766345) has the molecular formula C34H31F3N4O4 and a molecular weight of 616.64 g/mol. Its IUPAC name is 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide
• PubChem CID: 18766345
• Molecular Formula: C34H31F3N4O4
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.23
• IUPAC Name: 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide
• SMILES: CC(CC1COC(c2ccc3cc(C(=O)Nc4ccc(F)cc4)ccc3c2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C34H31F3N4O4/c1-21(34(43,18-41-20-38-19-39-41)30-11-8-28(36)15-31(30)37)12-22-16-44-33(45-17-22)26-5-3-23-13-25(4-2-24(23)14-26)32(42)40-29-9-6-27(35)7-10-29/h2-11,13-15,19-22,33,43H,12,16-18H2,1H3,(H,40,42)
• InChIKey: LQCPEBLDZVGBRK-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide?

The IUPAC name of 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide (CID 18766345) is 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide.

What is the SMILES notation for 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide?

The canonical SMILES for 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide is CC(CC1COC(c2ccc3cc(C(=O)Nc4ccc(F)cc4)ccc3c2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide?

The InChIKey is LQCPEBLDZVGBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N4O4/c1-21(34(43,18-41-20-38-19-39-41)30-11-8-28(36)15-31(30)37)12-22-16-44-33(45-17-22)26-5-3-23-13-25(4-2-24(23)14-26)32(42)40-29-9-6-27(35)7-10-29/h2-11,13-15,19-22,33,43H,12,16-18H2,1H3,(H,40,42).

What are the key properties of 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide?

6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide has a molecular weight of 616.64 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 18766345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).