tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate

C24H25F3N2O5 — CID 168825576

About tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate

tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate (PubChem CID 168825576) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
• PubChem CID: 168825576
• Molecular Formula: C24H25F3N2O5
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.17
• IUPAC Name: tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C(O)CC#N)CCO2
• InChI: InChI=1S/C24H25F3N2O5/c1-23(2,3)34-22(31)29-13-15-12-18(14-4-6-16(7-5-14)33-24(25,26)27)21-17(9-11-32-21)20(15)19(30)8-10-28/h4-7,12,19,30H,8-9,11,13H2,1-3H3,(H,29,31)
• InChIKey: MVGMAFCHYVMZCU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 100.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate (CID 168825576) is tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C(O)CC#N)CCO2.

What is the InChIKey of tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate?

The InChIKey is MVGMAFCHYVMZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-23(2,3)34-22(31)29-13-15-12-18(14-4-6-16(7-5-14)33-24(25,26)27)21-17(9-11-32-21)20(15)19(30)8-10-28/h4-7,12,19,30H,8-9,11,13H2,1-3H3,(H,29,31).

What are the key properties of tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate?

tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate has a molecular weight of 478.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate is sourced from PubChem (CID 168825576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).