benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C23H24F5NO4 — CID 155695177

About benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 155695177) has the molecular formula C23H24F5NO4 and a molecular weight of 473.44 g/mol. Its IUPAC name is benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 155695177
• Molecular Formula: C23H24F5NO4
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.16
• IUPAC Name: benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: CN(C(=O)OC(C)(C)C)C(Cc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H24F5NO4/c1-22(2,3)33-21(31)29(4)18(20(30)32-13-14-8-6-5-7-9-14)12-15-10-16(24)19(17(25)11-15)23(26,27)28/h5-11,18H,12-13H2,1-4H3
• InChIKey: WBLZXYFKMPVWER-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 155695177) is benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CN(C(=O)OC(C)(C)C)C(Cc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is WBLZXYFKMPVWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5NO4/c1-22(2,3)33-21(31)29(4)18(20(30)32-13-14-8-6-5-7-9-14)12-15-10-16(24)19(17(25)11-15)23(26,27)28/h5-11,18H,12-13H2,1-4H3.

What are the key properties of benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 473.44 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 155695177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).