4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid

C30H26ClF4N3O4 — CID 11467552

About 4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid

4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid (PubChem CID 11467552) has the molecular formula C30H26ClF4N3O4 and a molecular weight of 604.00 g/mol. Its IUPAC name is 4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
• PubChem CID: 11467552
• Molecular Formula: C30H26ClF4N3O4
• Molecular Weight: 604.00 g/mol
• Exact Mass: 603.15
• IUPAC Name: 4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
• SMILES: O=C(O)CCCN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
• InChI: InChI=1S/C30H26ClF4N3O4/c31-24-12-5-4-10-20(24)21-16-37(17-22-23(30(33,34)35)11-6-13-25(22)32)29(42)38(28(21)41)18-26(19-8-2-1-3-9-19)36-15-7-14-27(39)40/h1-6,8-13,16,26,36H,7,14-15,17-18H2,(H,39,40)/t26-/m0/s1
• InChIKey: WXJLFSUTNCMCGA-SANMLTNESA-N
• XLogP: 5.73
• TPSA: 93.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.00
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid (CID 11467552) is 4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid.

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

The canonical SMILES for 4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid is O=C(O)CCCN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1.

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

The InChIKey is WXJLFSUTNCMCGA-SANMLTNESA-N. The full InChI is InChI=1S/C30H26ClF4N3O4/c31-24-12-5-4-10-20(24)21-16-37(17-22-23(30(33,34)35)11-6-13-25(22)32)29(42)38(28(21)41)18-26(19-8-2-1-3-9-19)36-15-7-14-27(39)40/h1-6,8-13,16,26,36H,7,14-15,17-18H2,(H,39,40)/t26-/m0/s1.

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

4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid has a molecular weight of 604.00 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 11467552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).