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]pyrrolidine-1-carboxylate

C31H34F3N5O4 — CID 164869020

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]pyrrolidine-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]pyrrolidine-1-carboxylate (PubChem CID 164869020) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 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]pyrrolidine-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]pyrrolidine-1-carboxylate
• PubChem CID: 164869020
• Molecular Formula: C31H34F3N5O4
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• 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]pyrrolidine-1-carboxylate
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CCN(C(=O)OC(C)(C)C)C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C31H34F3N5O4/c1-29(2,3)43-28(41)38-9-8-19(14-38)20-10-23-24(25(11-20)31(32,33)34)15-39(27(23)40)22-7-5-6-21(12-22)30(16-42-17-30)13-26-36-35-18-37(26)4/h5-7,10-12,18-19H,8-9,13-17H2,1-4H3
• InChIKey: PTHQAIZTWHLBDK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	5.23
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]pyrrolidine-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]pyrrolidine-1-carboxylate (CID 164869020) 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]pyrrolidine-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]pyrrolidine-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]pyrrolidine-1-carboxylate is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CCN(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]pyrrolidine-1-carboxylate?

The InChIKey is PTHQAIZTWHLBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-29(2,3)43-28(41)38-9-8-19(14-38)20-10-23-24(25(11-20)31(32,33)34)15-39(27(23)40)22-7-5-6-21(12-22)30(16-42-17-30)13-26-36-35-18-37(26)4/h5-7,10-12,18-19H,8-9,13-17H2,1-4H3.

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]pyrrolidine-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]pyrrolidine-1-carboxylate has a molecular weight of 597.64 g/mol, XLogP of 5.23, 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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164869020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).