5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide

C29H28F3N3O4 — CID 71026883

About 5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide

5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 71026883) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is 5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide
• PubChem CID: 71026883
• Molecular Formula: C29H28F3N3O4
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.20
• IUPAC Name: 5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide
• SMILES: CC(=O)Nc1ccc(-c2ccc(OC(F)(F)F)c(C(=O)NC(C)(CO)Cc3c[nH]c4ccccc34)c2)c(C)c1
• InChI: InChI=1S/C29H28F3N3O4/c1-17-12-21(34-18(2)37)9-10-22(17)19-8-11-26(39-29(30,31)32)24(13-19)27(38)35-28(3,16-36)14-20-15-33-25-7-5-4-6-23(20)25/h4-13,15,33,36H,14,16H2,1-3H3,(H,34,37)(H,35,38)
• InChIKey: YHULIVZYFBUVPE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 103.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide?

The IUPAC name of 5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide (CID 71026883) is 5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide.

What is the SMILES notation for 5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide?

The canonical SMILES for 5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide is CC(=O)Nc1ccc(-c2ccc(OC(F)(F)F)c(C(=O)NC(C)(CO)Cc3c[nH]c4ccccc34)c2)c(C)c1.

What is the InChIKey of 5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide?

The InChIKey is YHULIVZYFBUVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-17-12-21(34-18(2)37)9-10-22(17)19-8-11-26(39-29(30,31)32)24(13-19)27(38)35-28(3,16-36)14-20-15-33-25-7-5-4-6-23(20)25/h4-13,15,33,36H,14,16H2,1-3H3,(H,34,37)(H,35,38).

What are the key properties of 5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide?

5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 539.55 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetamido-2-methylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 71026883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).