3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide

C52H45F5N4O7S2 — CID 161132846

About 3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide

3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide (PubChem CID 161132846) has the molecular formula C52H45F5N4O7S2 and a molecular weight of 997.08 g/mol. Its IUPAC name is 3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide
• PubChem CID: 161132846
• Molecular Formula: C52H45F5N4O7S2
• Molecular Weight: 997.08 g/mol
• Exact Mass: 996.26
• IUPAC Name: 3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide
• SMILES: CC(=O)c1cc(-c2cccc(C(=O)O)c2)cs1.CC(C)(CN)c1coc(-c2ccc(F)cc2)n1.CC(C)(CNC(=O)c1cccc(-c2csc(C(=O)C(F)(F)F)c2)c1)c1coc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C26H20F4N2O3S.C13H15FN2O.C13H10O3S/c1-25(2,21-12-35-24(32-21)15-6-8-19(27)9-7-15)14-31-23(34)17-5-3-4-16(10-17)18-11-20(36-13-18)22(33)26(28,29)30;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-8(14)12-6-11(7-17-12)9-3-2-4-10(5-9)13(15)16/h3-13H,14H2,1-2H3,(H,31,34);3-7H,8,15H2,1-2H3;2-7H,1H3,(H,15,16)
• InChIKey: UMKOBVRVBFQJET-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 178.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.08
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide?

The IUPAC name of 3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide (CID 161132846) is 3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide.

What is the SMILES notation for 3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide?

The canonical SMILES for 3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide is CC(=O)c1cc(-c2cccc(C(=O)O)c2)cs1.CC(C)(CN)c1coc(-c2ccc(F)cc2)n1.CC(C)(CNC(=O)c1cccc(-c2csc(C(=O)C(F)(F)F)c2)c1)c1coc(-c2ccc(F)cc2)n1.

What is the InChIKey of 3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide?

The InChIKey is UMKOBVRVBFQJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O3S.C13H15FN2O.C13H10O3S/c1-25(2,21-12-35-24(32-21)15-6-8-19(27)9-7-15)14-31-23(34)17-5-3-4-16(10-17)18-11-20(36-13-18)22(33)26(28,29)30;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-8(14)12-6-11(7-17-12)9-3-2-4-10(5-9)13(15)16/h3-13H,14H2,1-2H3,(H,31,34);3-7H,8,15H2,1-2H3;2-7H,1H3,(H,15,16).

What are the key properties of 3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide?

3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide has a molecular weight of 997.08 g/mol, XLogP of 12.69, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-acetylthiophen-3-yl)benzoic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide is sourced from PubChem (CID 161132846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).