tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate

C29H36F3N3O4 — CID 90788071

About tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 90788071) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
• PubChem CID: 90788071
• Molecular Formula: C29H36F3N3O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
• SMILES: Cc1cc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
• InChI: InChI=1S/C29H36F3N3O4/c1-19-14-23(33(5)16-21-10-12-34(13-11-21)27(37)39-28(2,3)4)15-22-18-35(26(36)25(19)22)17-20-6-8-24(9-7-20)38-29(30,31)32/h6-9,14-15,18,21,36H,10-13,16-17H2,1-5H3
• InChIKey: JGDQHCZHFUHAEF-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 90788071) is tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate is Cc1cc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.

What is the InChIKey of tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?

The InChIKey is JGDQHCZHFUHAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-19-14-23(33(5)16-21-10-12-34(13-11-21)27(37)39-28(2,3)4)15-22-18-35(26(36)25(19)22)17-20-6-8-24(9-7-20)38-29(30,31)32/h6-9,14-15,18,21,36H,10-13,16-17H2,1-5H3.

What are the key properties of tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90788071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).