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

C31H27F4N5O2 — CID 139349902

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

6-[(4-fluoro-1,3-dihydroisoindol-2-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349902) has the molecular formula C31H27F4N5O2 and a molecular weight of 577.58 g/mol. Its IUPAC name is 6-[(4-fluoro-1,3-dihydroisoindol-2-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[(4-fluoro-1,3-dihydroisoindol-2-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139349902
• Molecular Formula: C31H27F4N5O2
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.21
• IUPAC Name: 6-[(4-fluoro-1,3-dihydroisoindol-2-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6cccc(F)c6C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C31H27F4N5O2/c1-38-18-36-37-28(38)11-30(16-42-17-30)21-5-3-6-22(10-21)40-15-25-23(29(40)41)8-19(9-26(25)31(33,34)35)12-39-13-20-4-2-7-27(32)24(20)14-39/h2-10,18H,11-17H2,1H3
• InChIKey: CFMOSHBWRGLCMX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(4-fluoro-1,3-dihydroisoindol-2-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349902) is 6-[(4-fluoro-1,3-dihydroisoindol-2-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 6-[(4-fluoro-1,3-dihydroisoindol-2-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6cccc(F)c6C5)cc4C(F)(F)F)C3=O)c2)COC1.

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

The InChIKey is CFMOSHBWRGLCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N5O2/c1-38-18-36-37-28(38)11-30(16-42-17-30)21-5-3-6-22(10-21)40-15-25-23(29(40)41)8-19(9-26(25)31(33,34)35)12-39-13-20-4-2-7-27(32)24(20)14-39/h2-10,18H,11-17H2,1H3.

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

6-[(4-fluoro-1,3-dihydroisoindol-2-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 577.58 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-fluoro-1,3-dihydroisoindol-2-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).