N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide

C27H26F4N2O4 — CID 4310350

About N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide

N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide (PubChem CID 4310350) has the molecular formula C27H26F4N2O4 and a molecular weight of 518.51 g/mol. Its IUPAC name is N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide
• PubChem CID: 4310350
• Molecular Formula: C27H26F4N2O4
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.18
• IUPAC Name: N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NC2(C(F)(F)F)C(=O)N(CCc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C27H26F4N2O4/c1-25(2)14-20-22(21(34)15-25)26(27(29,30)31,32-23(35)17-5-4-6-19(13-17)37-3)24(36)33(20)12-11-16-7-9-18(28)10-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,32,35)
• InChIKey: FKOSXNYKXCOCAV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide?

The IUPAC name of N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide (CID 4310350) is N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide.

What is the SMILES notation for N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide?

The canonical SMILES for N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide is COc1cccc(C(=O)NC2(C(F)(F)F)C(=O)N(CCc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)c1.

What is the InChIKey of N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide?

The InChIKey is FKOSXNYKXCOCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O4/c1-25(2)14-20-22(21(34)15-25)26(27(29,30)31,32-23(35)17-5-4-6-19(13-17)37-3)24(36)33(20)12-11-16-7-9-18(28)10-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,32,35).

What are the key properties of N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide?

N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide has a molecular weight of 518.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 4310350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).