methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate

C29H32F3N5O4 — CID 168835242

About methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate

methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate (PubChem CID 168835242) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate
• PubChem CID: 168835242
• Molecular Formula: C29H32F3N5O4
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.24
• IUPAC Name: methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate
• SMILES: CCC(NCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC(OC)C3)c1)C2=O)C(=O)OC
• InChI: InChI=1S/C29H32F3N5O4/c1-5-24(26(39)41-4)33-14-17-9-21-22(23(10-17)29(30,31)32)15-37(25(21)38)19-8-6-7-18(11-19)28(12-20(13-28)40-3)27-35-34-16-36(27)2/h6-11,16,20,24,33H,5,12-15H2,1-4H3
• InChIKey: PZEREPZOAADTTK-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate?

The IUPAC name of methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate (CID 168835242) is methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate.

What is the SMILES notation for methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate?

The canonical SMILES for methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate is CCC(NCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC(OC)C3)c1)C2=O)C(=O)OC.

What is the InChIKey of methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate?

The InChIKey is PZEREPZOAADTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4/c1-5-24(26(39)41-4)33-14-17-9-21-22(23(10-17)29(30,31)32)15-37(25(21)38)19-8-6-7-18(11-19)28(12-20(13-28)40-3)27-35-34-16-36(27)2/h6-11,16,20,24,33H,5,12-15H2,1-4H3.

What are the key properties of methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate?

methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate has a molecular weight of 571.60 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate is sourced from PubChem (CID 168835242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).