5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide

C21H20F7N5O3 — CID 174233755

About 5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide

5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (PubChem CID 174233755) has the molecular formula C21H20F7N5O3 and a molecular weight of 523.41 g/mol. Its IUPAC name is 5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: 5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
• PubChem CID: 174233755
• Molecular Formula: C21H20F7N5O3
• Molecular Weight: 523.41 g/mol
• Exact Mass: 523.15
• IUPAC Name: 5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
• SMILES: Cc1[nH]nc(C(F)(F)F)c1NC(=O)c1cc(F)c(-c2cn(C)c(C(C)O)n2)cc1OC(C)C(F)(F)F
• InChI: InChI=1S/C21H20F7N5O3/c1-8-16(17(32-31-8)21(26,27)28)30-19(35)12-5-13(22)11(6-15(12)36-10(3)20(23,24)25)14-7-33(4)18(29-14)9(2)34/h5-7,9-10,34H,1-4H3,(H,30,35)(H,31,32)
• InChIKey: WWALLBKRYSRYNQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 105.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.41
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The IUPAC name of 5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (CID 174233755) is 5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.

What is the SMILES notation for 5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The canonical SMILES for 5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is Cc1[nH]nc(C(F)(F)F)c1NC(=O)c1cc(F)c(-c2cn(C)c(C(C)O)n2)cc1OC(C)C(F)(F)F.

What is the InChIKey of 5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The InChIKey is WWALLBKRYSRYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F7N5O3/c1-8-16(17(32-31-8)21(26,27)28)30-19(35)12-5-13(22)11(6-15(12)36-10(3)20(23,24)25)14-7-33(4)18(29-14)9(2)34/h5-7,9-10,34H,1-4H3,(H,30,35)(H,31,32).

What are the key properties of 5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?

5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide has a molecular weight of 523.41 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[2-(1-hydroxyethyl)-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is sourced from PubChem (CID 174233755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).