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

C33H38F4N6O3 — CID 167404259

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

2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-(oxetan-3-yl)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 167404259) has the molecular formula C33H38F4N6O3 and a molecular weight of 642.70 g/mol. Its IUPAC name is 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-(oxetan-3-yl)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-(oxetan-3-yl)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 167404259
• Molecular Formula: C33H38F4N6O3
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.29
• IUPAC Name: 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-(oxetan-3-yl)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(C)[C@H]1CN(C2COC2)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@H](F)c4nncn4C)COC3)c1)C2=O
• InChI: InChI=1S/C33H38F4N6O3/c1-20(2)28-14-41(24-15-45-16-24)7-8-42(28)12-21-9-25-26(27(10-21)33(35,36)37)13-43(31(25)44)23-6-4-5-22(11-23)32(17-46-18-32)29(34)30-39-38-19-40(30)3/h4-6,9-11,19-20,24,28-29H,7-8,12-18H2,1-3H3/t28-,29-/m1/s1
• InChIKey: DVZPHSFWYUQLHJ-FQLXRVMXSA-N
• XLogP: 4.51
• TPSA: 75.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-(oxetan-3-yl)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 167404259) is 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-(oxetan-3-yl)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-(oxetan-3-yl)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)[C@H]1CN(C2COC2)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@H](F)c4nncn4C)COC3)c1)C2=O.

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

The InChIKey is DVZPHSFWYUQLHJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H38F4N6O3/c1-20(2)28-14-41(24-15-45-16-24)7-8-42(28)12-21-9-25-26(27(10-21)33(35,36)37)13-43(31(25)44)23-6-4-5-22(11-23)32(17-46-18-32)29(34)30-39-38-19-40(30)3/h4-6,9-11,19-20,24,28-29H,7-8,12-18H2,1-3H3/t28-,29-/m1/s1.

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

2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-(oxetan-3-yl)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 642.70 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-4-(oxetan-3-yl)-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 167404259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).