2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H37F3N6O — CID 164869205

About 2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869205) has the molecular formula C31H37F3N6O and a molecular weight of 566.67 g/mol. Its IUPAC name is 2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164869205
• Molecular Formula: C31H37F3N6O
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.30
• IUPAC Name: 2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)CCC2)c1
• InChI: InChI=1S/C31H37F3N6O/c1-4-35-22-13-21(30(9-6-10-30)16-27-38-37-19-39(27)3)14-23(15-22)40-18-25-24(28(40)41)11-20(12-26(25)31(32,33)34)17-36-29(2)7-5-8-29/h11-15,19,35-36H,4-10,16-18H2,1-3H3
• InChIKey: KVHFSZCGFDFVQF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869205) is 2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)CCC2)c1.

What is the InChIKey of 2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is KVHFSZCGFDFVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O/c1-4-35-22-13-21(30(9-6-10-30)16-27-38-37-19-39(27)3)14-23(15-22)40-18-25-24(28(40)41)11-20(12-26(25)31(32,33)34)17-36-29(2)7-5-8-29/h11-15,19,35-36H,4-10,16-18H2,1-3H3.

What are the key properties of 2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 566.67 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(ethylamino)-5-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).