5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide

C29H25F3N4O3 — CID 25206940

About 5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide

5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 25206940) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is 5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
• PubChem CID: 25206940
• Molecular Formula: C29H25F3N4O3
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.19
• IUPAC Name: 5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
• SMILES: CC(=O)NCc1ccc(-c2ccc(OC(F)(F)F)c(C(=O)NC(CC#N)Cc3c[nH]c4ccccc34)c2)cc1
• InChI: InChI=1S/C29H25F3N4O3/c1-18(37)34-16-19-6-8-20(9-7-19)21-10-11-27(39-29(30,31)32)25(15-21)28(38)36-23(12-13-33)14-22-17-35-26-5-3-2-4-24(22)26/h2-11,15,17,23,35H,12,14,16H2,1H3,(H,34,37)(H,36,38)
• InChIKey: BKHGRKYZTREYAA-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 107.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?

The IUPAC name of 5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide (CID 25206940) is 5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide.

What is the SMILES notation for 5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?

The canonical SMILES for 5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide is CC(=O)NCc1ccc(-c2ccc(OC(F)(F)F)c(C(=O)NC(CC#N)Cc3c[nH]c4ccccc34)c2)cc1.

What is the InChIKey of 5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?

The InChIKey is BKHGRKYZTREYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c1-18(37)34-16-19-6-8-20(9-7-19)21-10-11-27(39-29(30,31)32)25(15-21)28(38)36-23(12-13-33)14-22-17-35-26-5-3-2-4-24(22)26/h2-11,15,17,23,35H,12,14,16H2,1H3,(H,34,37)(H,36,38).

What are the key properties of 5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?

5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 534.54 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25206940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).