2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile

C25H22F3N5O — CID 175574396

About 2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile

2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile (PubChem CID 175574396) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile
• PubChem CID: 175574396
• Molecular Formula: C25H22F3N5O
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.18
• IUPAC Name: 2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile
• SMILES: Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC(CC#N)C3)c1)C2=O
• InChI: InChI=1S/C25H22F3N5O/c1-15-8-19-20(21(9-15)25(26,27)28)13-33(22(19)34)18-5-3-4-17(10-18)24(11-16(12-24)6-7-29)23-31-30-14-32(23)2/h3-5,8-10,14,16H,6,11-13H2,1-2H3
• InChIKey: GQNCBKXQOLQOGF-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 74.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile?

The IUPAC name of 2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile (CID 175574396) is 2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile.

What is the SMILES notation for 2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile?

The canonical SMILES for 2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile is Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC(CC#N)C3)c1)C2=O.

What is the InChIKey of 2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile?

The InChIKey is GQNCBKXQOLQOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-15-8-19-20(21(9-15)25(26,27)28)13-33(22(19)34)18-5-3-4-17(10-18)24(11-16(12-24)6-7-29)23-31-30-14-32(23)2/h3-5,8-10,14,16H,6,11-13H2,1-2H3.

What are the key properties of 2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile?

2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile has a molecular weight of 465.48 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile is sourced from PubChem (CID 175574396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).