N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

C22H17F6N3O6 — CID 46902895

About N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46902895) has the molecular formula C22H17F6N3O6 and a molecular weight of 533.38 g/mol. Its IUPAC name is N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46902895
• Molecular Formula: C22H17F6N3O6
• Molecular Weight: 533.38 g/mol
• Exact Mass: 533.10
• IUPAC Name: N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(NC(=O)c2cc(C)on2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H16F3N3O4.C2HF3O2/c1-11-6-17(26-30-11)19(28)25-15-7-12(8-16(10-15)29-2)18(27)24-14-5-3-4-13(9-14)20(21,22)23;3-2(4,5)1(6)7/h3-10H,1-2H3,(H,24,27)(H,25,28);(H,6,7)
• InChIKey: QIGLSXDACDHZMC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 130.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.38
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 46902895) is N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(NC(=O)c2cc(C)on2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is QIGLSXDACDHZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4.C2HF3O2/c1-11-6-17(26-30-11)19(28)25-15-7-12(8-16(10-15)29-2)18(27)24-14-5-3-4-13(9-14)20(21,22)23;3-2(4,5)1(6)7/h3-10H,1-2H3,(H,24,27)(H,25,28);(H,6,7).

What are the key properties of N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.38 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46902895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).