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

C37H38F7N5O4 — CID 87285708

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

4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid (PubChem CID 87285708) has the molecular formula C37H38F7N5O4 and a molecular weight of 749.73 g/mol. Its IUPAC name is 4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
• PubChem CID: 87285708
• Molecular Formula: C37H38F7N5O4
• Molecular Weight: 749.73 g/mol
• Exact Mass: 749.28
• IUPAC Name: 4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
• SMILES: Cc1c(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C37H38F7N5O4/c1-24-33(47-18-16-46(17-19-47)21-25-8-5-11-27(20-25)36(39,40)41)34(52)49(23-31(26-9-3-2-4-10-26)45-15-7-14-32(50)51)35(53)48(24)22-28-29(37(42,43)44)12-6-13-30(28)38/h2-6,8-13,20,31,45H,7,14-19,21-23H2,1H3,(H,50,51)/t31-/m0/s1
• InChIKey: AFALPKWBNPWPHK-HKBQPEDESA-N
• XLogP: 6.06
• TPSA: 99.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.73
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
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 4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid?

The IUPAC name of 4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid (CID 87285708) is 4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid.

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

The canonical SMILES for 4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid is Cc1c(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

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

The InChIKey is AFALPKWBNPWPHK-HKBQPEDESA-N. The full InChI is InChI=1S/C37H38F7N5O4/c1-24-33(47-18-16-46(17-19-47)21-25-8-5-11-27(20-25)36(39,40)41)34(52)49(23-31(26-9-3-2-4-10-26)45-15-7-14-32(50)51)35(53)48(24)22-28-29(37(42,43)44)12-6-13-30(28)38/h2-6,8-13,20,31,45H,7,14-19,21-23H2,1H3,(H,50,51)/t31-/m0/s1.

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

4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid has a molecular weight of 749.73 g/mol, XLogP of 6.06, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 87285708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).