1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide

C41H46F2N6O3 — CID 157327040

About 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide

1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 157327040) has the molecular formula C41H46F2N6O3 and a molecular weight of 708.85 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 157327040
• Molecular Formula: C41H46F2N6O3
• Molecular Weight: 708.85 g/mol
• Exact Mass: 708.36
• IUPAC Name: 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)cc1.Cc1ccc(OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(F)cc3F)C2)c(C)c1
• InChI: InChI=1S/C22H23F2N3O2.C19H23N3O/c1-15-3-6-21(16(2)7-15)28-10-17-9-22(29-11-17,12-27-14-25-13-26-27)19-5-4-18(23)8-20(19)24;1-15-3-7-17(8-4-15)20-19(23)16-5-9-18(10-6-16)22-13-11-21(2)12-14-22/h3-8,13-14,17H,9-12H2,1-2H3;3-10H,11-14H2,1-2H3,(H,20,23)/t17-,22+;/m1./s1
• InChIKey: BEVVIKRMHXAQPA-YITVUBHWSA-N
• XLogP: 7.18
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.85
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide (CID 157327040) is 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide is Cc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)cc1.Cc1ccc(OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(F)cc3F)C2)c(C)c1.

What is the InChIKey of 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is BEVVIKRMHXAQPA-YITVUBHWSA-N. The full InChI is InChI=1S/C22H23F2N3O2.C19H23N3O/c1-15-3-6-21(16(2)7-15)28-10-17-9-22(29-11-17,12-27-14-25-13-26-27)19-5-4-18(23)8-20(19)24;1-15-3-7-17(8-4-15)20-19(23)16-5-9-18(10-6-16)22-13-11-21(2)12-14-22/h3-8,13-14,17H,9-12H2,1-2H3;3-10H,11-14H2,1-2H3,(H,20,23)/t17-,22+;/m1./s1.

What are the key properties of 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide?

1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 708.85 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole;N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 157327040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).