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

C31H35F4N5O2 — CID 171854171

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

2-[3-[[5-[3-(2-fluoroethoxy)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 171854171) has the molecular formula C31H35F4N5O2 and a molecular weight of 585.65 g/mol. Its IUPAC name is 2-[3-[[5-[3-(2-fluoroethoxy)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[[5-[3-(2-fluoroethoxy)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 171854171
• Molecular Formula: C31H35F4N5O2
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.27
• IUPAC Name: 2-[3-[[5-[3-(2-fluoroethoxy)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1c(Cc2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)nnc1C1CC(OCCF)C1
• InChI: InChI=1S/C31H35F4N5O2/c1-30(7-4-8-30)36-17-20-12-24-25(26(13-20)31(33,34)35)18-40(29(24)41)22-6-3-5-19(11-22)14-27-37-38-28(39(27)2)21-15-23(16-21)42-10-9-32/h3,5-6,11-13,21,23,36H,4,7-10,14-18H2,1-2H3
• InChIKey: ZHROUBWIDXXLTI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[5-[3-(2-fluoroethoxy)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 171854171) is 2-[3-[[5-[3-(2-fluoroethoxy)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[[5-[3-(2-fluoroethoxy)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1c(Cc2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)nnc1C1CC(OCCF)C1.

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

The InChIKey is ZHROUBWIDXXLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O2/c1-30(7-4-8-30)36-17-20-12-24-25(26(13-20)31(33,34)35)18-40(29(24)41)22-6-3-5-19(11-22)14-27-37-38-28(39(27)2)21-15-23(16-21)42-10-9-32/h3,5-6,11-13,21,23,36H,4,7-10,14-18H2,1-2H3.

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

2-[3-[[5-[3-(2-fluoroethoxy)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 585.65 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-[3-(2-fluoroethoxy)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 171854171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).