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

C28H27F6N5O3 — CID 139360575

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

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 139360575) has the molecular formula C28H27F6N5O3 and a molecular weight of 595.54 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-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-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-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-3H-isoindol-1-one
• PubChem CID: 139360575
• Molecular Formula: C28H27F6N5O3
• Molecular Weight: 595.54 g/mol
• Exact Mass: 595.20
• IUPAC Name: 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCO[C@H](C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H27F6N5O3/c1-37-16-35-36-24(37)10-26(14-41-15-26)18-3-2-4-19(9-18)39-12-21-20(25(39)40)7-17(8-22(21)27(29,30)31)11-38-5-6-42-23(13-38)28(32,33)34/h2-4,7-9,16,23H,5-6,10-15H2,1H3/t23-/m0/s1
• InChIKey: HJWHPTYQMPDXOK-QHCPKHFHSA-N
• XLogP: 4.27
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.54
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-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-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-3H-isoindol-1-one (CID 139360575) is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-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-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-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-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCO[C@H](C(F)(F)F)C5)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-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-3H-isoindol-1-one?

The InChIKey is HJWHPTYQMPDXOK-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27F6N5O3/c1-37-16-35-36-24(37)10-26(14-41-15-26)18-3-2-4-19(9-18)39-12-21-20(25(39)40)7-17(8-22(21)27(29,30)31)11-38-5-6-42-23(13-38)28(32,33)34/h2-4,7-9,16,23H,5-6,10-15H2,1H3/t23-/m0/s1.

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-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-3H-isoindol-1-one?

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 595.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 139360575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).