3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

C30H31F3N6O — CID 167404278

About 3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 167404278) has the molecular formula C30H31F3N6O and a molecular weight of 548.61 g/mol. Its IUPAC name is 3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• PubChem CID: 167404278
• Molecular Formula: C30H31F3N6O
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.25
• IUPAC Name: 3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
• InChI: InChI=1S/C30H31F3N6O/c1-28(7-4-8-28)35-16-19-9-23-24(25(10-19)30(31,32)33)17-39(27(23)40)22-6-3-5-21(11-22)29(12-20(13-29)15-34)14-26-37-36-18-38(26)2/h3,5-6,9-11,18,20,35H,4,7-8,12-14,16-17H2,1-2H3
• InChIKey: GBIDRKRHZFNOOR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (CID 167404278) is 3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

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

The canonical SMILES for 3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.

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

The InChIKey is GBIDRKRHZFNOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O/c1-28(7-4-8-28)35-16-19-9-23-24(25(10-19)30(31,32)33)17-39(27(23)40)22-6-3-5-21(11-22)29(12-20(13-29)15-34)14-26-37-36-18-38(26)2/h3,5-6,9-11,18,20,35H,4,7-8,12-14,16-17H2,1-2H3.

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

3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 548.61 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 167404278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).