tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate

C30H32F3N5O4 — CID 164868855

About tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate

tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate (PubChem CID 164868855) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate
• PubChem CID: 164868855
• Molecular Formula: C30H32F3N5O4
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.24
• IUPAC Name: tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CN(C(=O)OC(C)(C)C)C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C30H32F3N5O4/c1-28(2,3)42-27(40)37-12-19(13-37)18-8-22-23(24(9-18)30(31,32)33)14-38(26(22)39)21-7-5-6-20(10-21)29(15-41-16-29)11-25-35-34-17-36(25)4/h5-10,17,19H,11-16H2,1-4H3
• InChIKey: TVWWZPPGTZXFGV-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate (CID 164868855) is tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CN(C(=O)OC(C)(C)C)C5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate?

The InChIKey is TVWWZPPGTZXFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-28(2,3)42-27(40)37-12-19(13-37)18-8-22-23(24(9-18)30(31,32)33)14-38(26(22)39)21-7-5-6-20(10-21)29(15-41-16-29)11-25-35-34-17-36(25)4/h5-10,17,19H,11-16H2,1-4H3.

What are the key properties of tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate?

tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate has a molecular weight of 583.61 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 164868855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).