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

C32H35F3N6O — CID 155324569

About 3-[3-[5-[[(3,3-dimethylcyclopentyl)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-[[(3,3-dimethylcyclopentyl)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 155324569) has the molecular formula C32H35F3N6O and a molecular weight of 576.67 g/mol. Its IUPAC name is 3-[3-[5-[[(3,3-dimethylcyclopentyl)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-[[(3,3-dimethylcyclopentyl)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: 155324569
• Molecular Formula: C32H35F3N6O
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.28
• IUPAC Name: 3-[3-[5-[[(3,3-dimethylcyclopentyl)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(CNC5CCC(C)(C)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
• InChI: InChI=1S/C32H35F3N6O/c1-30(2)8-7-23(14-30)37-17-20-9-25-26(27(10-20)32(33,34)35)18-41(29(25)42)24-6-4-5-22(11-24)31(12-21(13-31)16-36)15-28-39-38-19-40(28)3/h4-6,9-11,19,21,23,37H,7-8,12-15,17-18H2,1-3H3
• InChIKey: GLMHEGVGKZKCHG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[[(3,3-dimethylcyclopentyl)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-[[(3,3-dimethylcyclopentyl)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 155324569) is 3-[3-[5-[[(3,3-dimethylcyclopentyl)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-[[(3,3-dimethylcyclopentyl)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-[[(3,3-dimethylcyclopentyl)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(CNC5CCC(C)(C)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.

What is the InChIKey of 3-[3-[5-[[(3,3-dimethylcyclopentyl)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 GLMHEGVGKZKCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O/c1-30(2)8-7-23(14-30)37-17-20-9-25-26(27(10-20)32(33,34)35)18-41(29(25)42)24-6-4-5-22(11-24)31(12-21(13-31)16-36)15-28-39-38-19-40(28)3/h4-6,9-11,19,21,23,37H,7-8,12-15,17-18H2,1-3H3.

What are the key properties of 3-[3-[5-[[(3,3-dimethylcyclopentyl)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-[[(3,3-dimethylcyclopentyl)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 576.67 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[[(3,3-dimethylcyclopentyl)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 155324569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).