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

C31H36F4N6O2 — CID 175476295

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

2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 175476295) has the molecular formula C31H36F4N6O2 and a molecular weight of 600.66 g/mol. Its IUPAC name is 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 175476295
• Molecular Formula: C31H36F4N6O2
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.28
• IUPAC Name: 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(C(F)c4nncn4C)COC3)c1)C2=O
• InChI: InChI=1S/C31H36F4N6O2/c1-19(2)26-15-38(3)8-9-40(26)13-20-10-23-24(25(11-20)31(33,34)35)14-41(29(23)42)22-7-5-6-21(12-22)30(16-43-17-30)27(32)28-37-36-18-39(28)4/h5-7,10-12,18-19,26-27H,8-9,13-17H2,1-4H3/t26-,27?/m1/s1
• InChIKey: FMHVJWXYNHYWPM-AVJYQCBHSA-N
• XLogP: 4.75
• TPSA: 66.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 175476295) is 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(C(F)c4nncn4C)COC3)c1)C2=O.

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

The InChIKey is FMHVJWXYNHYWPM-AVJYQCBHSA-N. The full InChI is InChI=1S/C31H36F4N6O2/c1-19(2)26-15-38(3)8-9-40(26)13-20-10-23-24(25(11-20)31(33,34)35)14-41(29(23)42)22-7-5-6-21(12-22)30(16-43-17-30)27(32)28-37-36-18-39(28)4/h5-7,10-12,18-19,26-27H,8-9,13-17H2,1-4H3/t26-,27?/m1/s1.

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

2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 600.66 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 175476295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).