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

C28H23F3N4O3 — CID 71026937

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

5-(4-carbamoyl-2-methylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 71026937) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is 5-(4-carbamoyl-2-methylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 5-(4-carbamoyl-2-methylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
• PubChem CID: 71026937
• Molecular Formula: C28H23F3N4O3
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.17
• IUPAC Name: 5-(4-carbamoyl-2-methylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
• SMILES: Cc1cc(C(N)=O)ccc1-c1ccc(OC(F)(F)F)c(C(=O)NC(CC#N)Cc2c[nH]c3ccccc23)c1
• InChI: InChI=1S/C28H23F3N4O3/c1-16-12-18(26(33)36)6-8-21(16)17-7-9-25(38-28(29,30)31)23(14-17)27(37)35-20(10-11-32)13-19-15-34-24-5-3-2-4-22(19)24/h2-9,12,14-15,20,34H,10,13H2,1H3,(H2,33,36)(H,35,37)
• InChIKey: ISYQQZYQPGONHA-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 121.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-(4-carbamoyl-2-methylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide (CID 71026937) is 5-(4-carbamoyl-2-methylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide.

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

The canonical SMILES for 5-(4-carbamoyl-2-methylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide is Cc1cc(C(N)=O)ccc1-c1ccc(OC(F)(F)F)c(C(=O)NC(CC#N)Cc2c[nH]c3ccccc23)c1.

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

The InChIKey is ISYQQZYQPGONHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3/c1-16-12-18(26(33)36)6-8-21(16)17-7-9-25(38-28(29,30)31)23(14-17)27(37)35-20(10-11-32)13-19-15-34-24-5-3-2-4-22(19)24/h2-9,12,14-15,20,34H,10,13H2,1H3,(H2,33,36)(H,35,37).

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

5-(4-carbamoyl-2-methylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 520.51 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-carbamoyl-2-methylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 71026937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).