5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide

C28H22F3N3O3 — CID 25205147

About 5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide

5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 25205147) has the molecular formula C28H22F3N3O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is 5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
• PubChem CID: 25205147
• Molecular Formula: C28H22F3N3O3
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.16
• IUPAC Name: 5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
• SMILES: CC(=O)c1cccc(-c2ccc(OC(F)(F)F)c(C(=O)NC(CC#N)Cc3c[nH]c4ccccc34)c2)c1
• InChI: InChI=1S/C28H22F3N3O3/c1-17(35)18-5-4-6-19(13-18)20-9-10-26(37-28(29,30)31)24(15-20)27(36)34-22(11-12-32)14-21-16-33-25-8-3-2-7-23(21)25/h2-10,13,15-16,22,33H,11,14H2,1H3,(H,34,36)
• InChIKey: KXBNODOGXCQNBA-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 94.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?

The IUPAC name of 5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide (CID 25205147) is 5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide.

What is the SMILES notation for 5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?

The canonical SMILES for 5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide is CC(=O)c1cccc(-c2ccc(OC(F)(F)F)c(C(=O)NC(CC#N)Cc3c[nH]c4ccccc34)c2)c1.

What is the InChIKey of 5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?

The InChIKey is KXBNODOGXCQNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O3/c1-17(35)18-5-4-6-19(13-18)20-9-10-26(37-28(29,30)31)24(15-20)27(36)34-22(11-12-32)14-21-16-33-25-8-3-2-7-23(21)25/h2-10,13,15-16,22,33H,11,14H2,1H3,(H,34,36).

What are the key properties of 5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?

5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 505.50 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25205147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).