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

C28H22F4N4O3 — CID 25205979

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

N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-(trifluoromethoxy)benzamide (PubChem CID 25205979) has the molecular formula C28H22F4N4O3 and a molecular weight of 538.50 g/mol. Its IUPAC name is N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-(trifluoromethoxy)benzamide
• PubChem CID: 25205979
• Molecular Formula: C28H22F4N4O3
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.16
• IUPAC Name: N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-(trifluoromethoxy)benzamide
• SMILES: CNC(=O)c1cc(F)cc(-c2ccc(OC(F)(F)F)c(C(=O)NC(CC#N)Cc3c[nH]c4ccccc34)c2)c1
• InChI: InChI=1S/C28H22F4N4O3/c1-34-26(37)18-10-17(11-20(29)12-18)16-6-7-25(39-28(30,31)32)23(14-16)27(38)36-21(8-9-33)13-19-15-35-24-5-3-2-4-22(19)24/h2-7,10-12,14-15,21,35H,8,13H2,1H3,(H,34,37)(H,36,38)
• InChIKey: RBUDIFWYDDDDFL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 107.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-(trifluoromethoxy)benzamide (CID 25205979) is N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-(trifluoromethoxy)benzamide is CNC(=O)c1cc(F)cc(-c2ccc(OC(F)(F)F)c(C(=O)NC(CC#N)Cc3c[nH]c4ccccc34)c2)c1.

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

The InChIKey is RBUDIFWYDDDDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O3/c1-34-26(37)18-10-17(11-20(29)12-18)16-6-7-25(39-28(30,31)32)23(14-16)27(38)36-21(8-9-33)13-19-15-35-24-5-3-2-4-22(19)24/h2-7,10-12,14-15,21,35H,8,13H2,1H3,(H,34,37)(H,36,38).

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

N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 538.50 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25205979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).