4-[[(1R)-2-[5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid

C32H32F3N3O5 — CID 175675020

About 4-[[(1R)-2-[5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid

4-[[(1R)-2-[5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid (PubChem CID 175675020) has the molecular formula C32H32F3N3O5 and a molecular weight of 595.62 g/mol. Its IUPAC name is 4-[[(1R)-2-[5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-2-[5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
• PubChem CID: 175675020
• Molecular Formula: C32H32F3N3O5
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.23
• IUPAC Name: 4-[[(1R)-2-[5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
• SMILES: COc1cccc(-c2c(C)n(Cc3ccccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1
• InChI: InChI=1S/C32H32F3N3O5/c1-21-29(23-13-8-14-25(18-23)43-2)30(41)38(20-27(22-10-4-3-5-11-22)36-17-9-16-28(39)40)31(42)37(21)19-24-12-6-7-15-26(24)32(33,34)35/h3-8,10-15,18,27,36H,9,16-17,19-20H2,1-2H3,(H,39,40)/t27-/m0/s1
• InChIKey: XQSDUHKXZMIWMT-MHZLTWQESA-N
• XLogP: 5.26
• TPSA: 102.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid?

The IUPAC name of 4-[[(1R)-2-[5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid (CID 175675020) is 4-[[(1R)-2-[5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid.

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

The canonical SMILES for 4-[[(1R)-2-[5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid is COc1cccc(-c2c(C)n(Cc3ccccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1.

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

The InChIKey is XQSDUHKXZMIWMT-MHZLTWQESA-N. The full InChI is InChI=1S/C32H32F3N3O5/c1-21-29(23-13-8-14-25(18-23)43-2)30(41)38(20-27(22-10-4-3-5-11-22)36-17-9-16-28(39)40)31(42)37(21)19-24-12-6-7-15-26(24)32(33,34)35/h3-8,10-15,18,27,36H,9,16-17,19-20H2,1-2H3,(H,39,40)/t27-/m0/s1.

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

4-[[(1R)-2-[5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid has a molecular weight of 595.62 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-[5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 175675020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).