4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal

C32H30F5N3O4 — CID 170436003

About 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal

4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal (PubChem CID 170436003) has the molecular formula C32H30F5N3O4 and a molecular weight of 615.60 g/mol. Its IUPAC name is 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal.

Molecular Properties

• Compound Name: 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal
• PubChem CID: 170436003
• Molecular Formula: C32H30F5N3O4
• Molecular Weight: 615.60 g/mol
• Exact Mass: 615.22
• IUPAC Name: 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal
• SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](NCCCC=O)c3ccccc3)c2=O)c1F
• InChI: InChI=1S/C32H30F5N3O4/c1-20-28(22-12-8-15-27(44-2)29(22)34)30(42)40(19-26(38-16-6-7-17-41)21-10-4-3-5-11-21)31(43)39(20)18-23-24(32(35,36)37)13-9-14-25(23)33/h3-5,8-15,17,26,38H,6-7,16,18-19H2,1-2H3/t26-/m1/s1
• InChIKey: HUUBFGQGITZTPJ-AREMUKBSSA-N
• XLogP: 5.65
• TPSA: 82.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal (CID 170436003) is 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal.

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

The canonical SMILES for 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal is COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](NCCCC=O)c3ccccc3)c2=O)c1F.

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

The InChIKey is HUUBFGQGITZTPJ-AREMUKBSSA-N. The full InChI is InChI=1S/C32H30F5N3O4/c1-20-28(22-12-8-15-27(44-2)29(22)34)30(42)40(19-26(38-16-6-7-17-41)21-10-4-3-5-11-21)31(43)39(20)18-23-24(32(35,36)37)13-9-14-25(23)33/h3-5,8-15,17,26,38H,6-7,16,18-19H2,1-2H3/t26-/m1/s1.

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

4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal has a molecular weight of 615.60 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal is sourced from PubChem (CID 170436003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).