2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one

C28H27F6N5O2 — CID 139349715

About 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one (PubChem CID 139349715) has the molecular formula C28H27F6N5O2 and a molecular weight of 579.55 g/mol. Its IUPAC name is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one
• PubChem CID: 139349715
• Molecular Formula: C28H27F6N5O2
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.21
• IUPAC Name: 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C(N5CCCC5)C(F)(F)F)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H27F6N5O2/c1-37-16-35-36-23(37)12-26(14-41-15-26)18-5-4-6-19(11-18)39-13-21-20(25(39)40)9-17(10-22(21)27(29,30)31)24(28(32,33)34)38-7-2-3-8-38/h4-6,9-11,16,24H,2-3,7-8,12-15H2,1H3
• InChIKey: LBECKOGLOGWBRZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one (CID 139349715) is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C(N5CCCC5)C(F)(F)F)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one?

The InChIKey is LBECKOGLOGWBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N5O2/c1-37-16-35-36-23(37)12-26(14-41-15-26)18-5-4-6-19(11-18)39-13-21-20(25(39)40)9-17(10-22(21)27(29,30)31)24(28(32,33)34)38-7-2-3-8-38/h4-6,9-11,16,24H,2-3,7-8,12-15H2,1H3.

What are the key properties of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one?

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one has a molecular weight of 579.55 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).