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

C32H39F3N6O — CID 171641798

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

2-[3-[3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(2,2-dimethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 171641798) has the molecular formula C32H39F3N6O and a molecular weight of 580.70 g/mol. Its IUPAC name is 2-[3-[3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(2,2-dimethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(2,2-dimethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 171641798
• Molecular Formula: C32H39F3N6O
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.31
• IUPAC Name: 2-[3-[3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(2,2-dimethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCNCC5(C)C)cc4C(F)(F)F)C3=O)c2)CC(C)(C)C1
• InChI: InChI=1S/C32H39F3N6O/c1-29(2)17-31(18-29,14-27-38-37-20-39(27)5)22-7-6-8-23(13-22)41-16-25-24(28(41)42)11-21(12-26(25)32(33,34)35)15-40-10-9-36-19-30(40,3)4/h6-8,11-13,20,36H,9-10,14-19H2,1-5H3
• InChIKey: VXZHTDUYGJAKKA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(2,2-dimethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 171641798) is 2-[3-[3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(2,2-dimethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(2,2-dimethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCNCC5(C)C)cc4C(F)(F)F)C3=O)c2)CC(C)(C)C1.

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

The InChIKey is VXZHTDUYGJAKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O/c1-29(2)17-31(18-29,14-27-38-37-20-39(27)5)22-7-6-8-23(13-22)41-16-25-24(28(41)42)11-21(12-26(25)32(33,34)35)15-40-10-9-36-19-30(40,3)4/h6-8,11-13,20,36H,9-10,14-19H2,1-5H3.

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

2-[3-[3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(2,2-dimethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 580.70 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(2,2-dimethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 171641798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).