4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine

C39H45F6N7O5 — CID 159654726

About 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine

4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine (PubChem CID 159654726) has the molecular formula C39H45F6N7O5 and a molecular weight of 805.82 g/mol. Its IUPAC name is 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine.

Molecular Properties

• Compound Name: 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine
• PubChem CID: 159654726
• Molecular Formula: C39H45F6N7O5
• Molecular Weight: 805.82 g/mol
• Exact Mass: 805.34
• IUPAC Name: 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine
• SMILES: Cc1cc(C2(C)CC(c3ccc(C(=O)CCC(F)(F)F)c(C)c3)=NO2)n(C)n1.Cc1cc(C2(C)CC(c3ccc(C(=O)O)c(C)c3)=NO2)n(C)n1.NCC(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2.C17H19N3O3.C2H4F3N/c1-12-9-14(5-6-15(12)17(27)7-8-20(21,22)23)16-11-19(3,28-25-16)18-10-13(2)24-26(18)4;1-10-7-12(5-6-13(10)16(21)22)14-9-17(3,23-19-14)15-8-11(2)18-20(15)4;3-2(4,5)1-6/h5-6,9-10H,7-8,11H2,1-4H3;5-8H,9H2,1-4H3,(H,21,22);1,6H2
• InChIKey: MSAKAUIWMLGTQR-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 159.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.82
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine?

The IUPAC name of 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine (CID 159654726) is 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine.

What is the SMILES notation for 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine?

The canonical SMILES for 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine is Cc1cc(C2(C)CC(c3ccc(C(=O)CCC(F)(F)F)c(C)c3)=NO2)n(C)n1.Cc1cc(C2(C)CC(c3ccc(C(=O)O)c(C)c3)=NO2)n(C)n1.NCC(F)(F)F.

What is the InChIKey of 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine?

The InChIKey is MSAKAUIWMLGTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2.C17H19N3O3.C2H4F3N/c1-12-9-14(5-6-15(12)17(27)7-8-20(21,22)23)16-11-19(3,28-25-16)18-10-13(2)24-26(18)4;1-10-7-12(5-6-13(10)16(21)22)14-9-17(3,23-19-14)15-8-11(2)18-20(15)4;3-2(4,5)1-6/h5-6,9-10H,7-8,11H2,1-4H3;5-8H,9H2,1-4H3,(H,21,22);1,6H2.

What are the key properties of 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine?

4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine has a molecular weight of 805.82 g/mol, XLogP of 7.88, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4,4-trifluorobutan-1-one;2,2,2-trifluoroethanamine is sourced from PubChem (CID 159654726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).