4-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid

C32H30F5N3O5 — CID 175425207

About 4-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid

4-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid (PubChem CID 175425207) has the molecular formula C32H30F5N3O5 and a molecular weight of 631.60 g/mol. Its IUPAC name is 4-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid
• PubChem CID: 175425207
• Molecular Formula: C32H30F5N3O5
• Molecular Weight: 631.60 g/mol
• Exact Mass: 631.21
• IUPAC Name: 4-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid
• SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(-c3ccccc3CCNCCCC(=O)O)c2=O)c1F
• InChI: InChI=1S/C32H30F5N3O5/c1-19-28(21-9-5-13-26(45-2)29(21)34)30(43)40(25-12-4-3-8-20(25)15-17-38-16-7-14-27(41)42)31(44)39(19)18-22-23(32(35,36)37)10-6-11-24(22)33/h3-6,8-13,38H,7,14-18H2,1-2H3,(H,41,42)
• InChIKey: XYZURNXJYKPMFB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 102.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.60
LogP ≤ 5	5.33
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-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid?

The IUPAC name of 4-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid (CID 175425207) is 4-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid.

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

The canonical SMILES for 4-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid is COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(-c3ccccc3CCNCCCC(=O)O)c2=O)c1F.

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

The InChIKey is XYZURNXJYKPMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F5N3O5/c1-19-28(21-9-5-13-26(45-2)29(21)34)30(43)40(25-12-4-3-8-20(25)15-17-38-16-7-14-27(41)42)31(44)39(19)18-22-23(32(35,36)37)10-6-11-24(22)33/h3-6,8-13,38H,7,14-18H2,1-2H3,(H,41,42).

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

4-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid has a molecular weight of 631.60 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]phenyl]ethylamino]butanoic acid is sourced from PubChem (CID 175425207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).