ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate

C31H30F4N4O4 — CID 44593613

About ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate

ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate (PubChem CID 44593613) has the molecular formula C31H30F4N4O4 and a molecular weight of 598.60 g/mol. Its IUPAC name is ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate
• PubChem CID: 44593613
• Molecular Formula: C31H30F4N4O4
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.22
• IUPAC Name: ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate
• SMILES: CCOC(=O)CNCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
• InChI: InChI=1S/C31H30F4N4O4/c1-2-43-28(40)16-37-15-20-11-13-21(14-12-20)23-17-38(18-24-25(31(33,34)35)9-6-10-26(24)32)30(42)39(29(23)41)19-27(36)22-7-4-3-5-8-22/h3-14,17,27,37H,2,15-16,18-19,36H2,1H3/t27-/m0/s1
• InChIKey: CGMLBVPTUVDZPK-MHZLTWQESA-N
• XLogP: 4.24
• TPSA: 108.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate?

The IUPAC name of ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate (CID 44593613) is ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate.

What is the SMILES notation for ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate?

The canonical SMILES for ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate is CCOC(=O)CNCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1.

What is the InChIKey of ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate?

The InChIKey is CGMLBVPTUVDZPK-MHZLTWQESA-N. The full InChI is InChI=1S/C31H30F4N4O4/c1-2-43-28(40)16-37-15-20-11-13-21(14-12-20)23-17-38(18-24-25(31(33,34)35)9-6-10-26(24)32)30(42)39(29(23)41)19-27(36)22-7-4-3-5-8-22/h3-14,17,27,37H,2,15-16,18-19,36H2,1H3/t27-/m0/s1.

What are the key properties of ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate?

ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate has a molecular weight of 598.60 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methylamino]acetate is sourced from PubChem (CID 44593613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).