5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

C29H26F4N4O3 — CID 58243490

About 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 58243490) has the molecular formula C29H26F4N4O3 and a molecular weight of 554.54 g/mol. Its IUPAC name is 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
• PubChem CID: 58243490
• Molecular Formula: C29H26F4N4O3
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.19
• IUPAC Name: 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
• SMILES: CCn1c(-c2cc3c(cc2F)C(=O)N(Cc2ccc(OC)cc2)C3)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
• InChI: InChI=1S/C29H26F4N4O3/c1-5-37-26(34-35-28(37)29(2,3)40-25-23(32)11-18(30)12-24(25)33)21-10-17-15-36(27(38)20(17)13-22(21)31)14-16-6-8-19(39-4)9-7-16/h6-13H,5,14-15H2,1-4H3
• InChIKey: NCCWFHBGCFEJAJ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?

The IUPAC name of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 58243490) is 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

What is the SMILES notation for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?

The canonical SMILES for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is CCn1c(-c2cc3c(cc2F)C(=O)N(Cc2ccc(OC)cc2)C3)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.

What is the InChIKey of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?

The InChIKey is NCCWFHBGCFEJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O3/c1-5-37-26(34-35-28(37)29(2,3)40-25-23(32)11-18(30)12-24(25)33)21-10-17-15-36(27(38)20(17)13-22(21)31)14-16-6-8-19(39-4)9-7-16/h6-13H,5,14-15H2,1-4H3.

What are the key properties of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?

5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 554.54 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-6-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 58243490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).