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

C33H32ClF4N3O5 — CID 86596510

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

ethyl 4-[[(1R)-2-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate (PubChem CID 86596510) has the molecular formula C33H32ClF4N3O5 and a molecular weight of 662.08 g/mol. Its IUPAC name is ethyl 4-[[(1R)-2-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[(1R)-2-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate
• PubChem CID: 86596510
• Molecular Formula: C33H32ClF4N3O5
• Molecular Weight: 662.08 g/mol
• Exact Mass: 661.20
• IUPAC Name: ethyl 4-[[(1R)-2-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate
• SMILES: CCOC(=O)CCCN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
• InChI: InChI=1S/C33H32ClF4N3O5/c1-3-46-29(42)16-9-17-39-27(21-10-5-4-6-11-21)20-41-31(43)23(22-12-7-15-28(45-2)30(22)34)18-40(32(41)44)19-24-25(33(36,37)38)13-8-14-26(24)35/h4-8,10-15,18,27,39H,3,9,16-17,19-20H2,1-2H3/t27-/m0/s1
• InChIKey: GHWNWMMIGABPBQ-MHZLTWQESA-N
• XLogP: 6.22
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.08
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[(1R)-2-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate (CID 86596510) is ethyl 4-[[(1R)-2-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate.

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

The canonical SMILES for ethyl 4-[[(1R)-2-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate is CCOC(=O)CCCN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1.

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

The InChIKey is GHWNWMMIGABPBQ-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32ClF4N3O5/c1-3-46-29(42)16-9-17-39-27(21-10-5-4-6-11-21)20-41-31(43)23(22-12-7-15-28(45-2)30(22)34)18-40(32(41)44)19-24-25(33(36,37)38)13-8-14-26(24)35/h4-8,10-15,18,27,39H,3,9,16-17,19-20H2,1-2H3/t27-/m0/s1.

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

ethyl 4-[[(1R)-2-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate has a molecular weight of 662.08 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(1R)-2-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate is sourced from PubChem (CID 86596510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).