N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid

C29H27F3N4O5 — CID 117074549

About N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid

N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074549) has the molecular formula C29H27F3N4O5 and a molecular weight of 568.55 g/mol. Its IUPAC name is N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117074549
• Molecular Formula: C29H27F3N4O5
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.19
• IUPAC Name: N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(C)c1NC(=O)c1cccc(-n2cc(NC(=O)Cc3cccc(C)c3)cn2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26N4O3.C2HF3O2/c1-18-7-4-9-20(13-18)14-25(32)29-22-16-28-31(17-22)23-11-6-10-21(15-23)27(33)30-26-19(2)8-5-12-24(26)34-3;3-2(4,5)1(6)7/h4-13,15-17H,14H2,1-3H3,(H,29,32)(H,30,33);(H,6,7)
• InChIKey: USMXMKGFFZFLJM-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid (CID 117074549) is N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid is COc1cccc(C)c1NC(=O)c1cccc(-n2cc(NC(=O)Cc3cccc(C)c3)cn2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is USMXMKGFFZFLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3.C2HF3O2/c1-18-7-4-9-20(13-18)14-25(32)29-22-16-28-31(17-22)23-11-6-10-21(15-23)27(33)30-26-19(2)8-5-12-24(26)34-3;3-2(4,5)1(6)7/h4-13,15-17H,14H2,1-3H3,(H,29,32)(H,30,33);(H,6,7).

What are the key properties of N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 568.55 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).