6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C29H32F3N5OS — CID 168835207

About 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 168835207) has the molecular formula C29H32F3N5OS and a molecular weight of 555.67 g/mol. Its IUPAC name is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 168835207
• Molecular Formula: C29H32F3N5OS
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.23
• IUPAC Name: 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CSC1CC(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
• InChI: InChI=1S/C29H32F3N5OS/c1-27(8-5-9-27)33-15-18-10-22-23(24(11-18)29(30,31)32)16-37(25(22)38)20-7-4-6-19(12-20)28(13-21(14-28)39-3)26-35-34-17-36(26)2/h4,6-7,10-12,17,21,33H,5,8-9,13-16H2,1-3H3
• InChIKey: AFQZLRQRMXCEMZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 168835207) is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CSC1CC(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1.

What is the InChIKey of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is AFQZLRQRMXCEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5OS/c1-27(8-5-9-27)33-15-18-10-22-23(24(11-18)29(30,31)32)16-37(25(22)38)20-7-4-6-19(12-20)28(13-21(14-28)39-3)26-35-34-17-36(26)2/h4,6-7,10-12,17,21,33H,5,8-9,13-16H2,1-3H3.

What are the key properties of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 555.67 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 168835207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).