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

C21H22ClF4N5O3 — CID 171574220

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

N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (PubChem CID 171574220) has the molecular formula C21H22ClF4N5O3 and a molecular weight of 503.88 g/mol. Its IUPAC name is N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
• PubChem CID: 171574220
• Molecular Formula: C21H22ClF4N5O3
• Molecular Weight: 503.88 g/mol
• Exact Mass: 503.13
• IUPAC Name: N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
• SMILES: Cc1[nH]nc(Cl)c1NC(=O)c1cc(F)c(-c2cn(C)c(C(C)(C)O)n2)cc1OC(C)C(F)(F)F
• InChI: InChI=1S/C21H22ClF4N5O3/c1-9-16(17(22)30-29-9)28-18(32)12-6-13(23)11(7-15(12)34-10(2)21(24,25)26)14-8-31(5)19(27-14)20(3,4)33/h6-8,10,33H,1-5H3,(H,28,32)(H,29,30)
• InChIKey: PDIWBNCXMVVADL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 105.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.88
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (CID 171574220) is N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.

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

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

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

The InChIKey is PDIWBNCXMVVADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF4N5O3/c1-9-16(17(22)30-29-9)28-18(32)12-6-13(23)11(7-15(12)34-10(2)21(24,25)26)14-8-31(5)19(27-14)20(3,4)33/h6-8,10,33H,1-5H3,(H,28,32)(H,29,30).

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

N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide has a molecular weight of 503.88 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is sourced from PubChem (CID 171574220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).