2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C25H18F4N8O — CID 118393852

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393852) has the molecular formula C25H18F4N8O and a molecular weight of 522.47 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 118393852
• Molecular Formula: C25H18F4N8O
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.15
• IUPAC Name: 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
• SMILES: Cn1ccc(-c2cc(C(=O)Nc3cnc(Cc4ncn[nH]4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
• InChI: InChI=1S/C25H18F4N8O/c1-37-8-7-19(36-37)15-9-16(18(26)10-17(15)25(27,28)29)24(38)33-20-12-30-21(11-22-31-13-32-35-22)34-23(20)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,33,38)(H,31,32,35)
• InChIKey: MDGKFZLEMPAIIJ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393852) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(Cc4ncn[nH]4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.

What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is MDGKFZLEMPAIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N8O/c1-37-8-7-19(36-37)15-9-16(18(26)10-17(15)25(27,28)29)24(38)33-20-12-30-21(11-22-31-13-32-35-22)34-23(20)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,33,38)(H,31,32,35).

What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 522.47 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).