2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C34H28F4N8O3 — CID 129064998

About 2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 129064998) has the molecular formula C34H28F4N8O3 and a molecular weight of 672.64 g/mol. Its IUPAC name is 2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• PubChem CID: 129064998
• Molecular Formula: C34H28F4N8O3
• Molecular Weight: 672.64 g/mol
• Exact Mass: 672.22
• IUPAC Name: 2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(CO)ccc1Cn1cnnc1Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
• InChI: InChI=1S/C34H28F4N8O3/c1-45-11-10-27(44-45)23-13-24(26(35)14-25(23)34(36,37)38)33(48)41-28-16-39-30(42-32(28)21-6-4-3-5-7-21)15-31-43-40-19-46(31)17-22-9-8-20(18-47)12-29(22)49-2/h3-14,16,19,47H,15,17-18H2,1-2H3,(H,41,48)
• InChIKey: GYPJBPBWWXDMDY-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 132.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.64
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 129064998) is 2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is COc1cc(CO)ccc1Cn1cnnc1Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.

What is the InChIKey of 2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The InChIKey is GYPJBPBWWXDMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F4N8O3/c1-45-11-10-27(44-45)23-13-24(26(35)14-25(23)34(36,37)38)33(48)41-28-16-39-30(42-32(28)21-6-4-3-5-7-21)15-31-43-40-19-46(31)17-22-9-8-20(18-47)12-29(22)49-2/h3-14,16,19,47H,15,17-18H2,1-2H3,(H,41,48).

What are the key properties of 2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 672.64 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 129064998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).