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

C32H29F5N4O3 — CID 155146332

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

4-[[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanenitrile (PubChem CID 155146332) has the molecular formula C32H29F5N4O3 and a molecular weight of 612.60 g/mol. Its IUPAC name is 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanenitrile.

Molecular Properties

• Compound Name: 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanenitrile
• PubChem CID: 155146332
• Molecular Formula: C32H29F5N4O3
• Molecular Weight: 612.60 g/mol
• Exact Mass: 612.22
• IUPAC Name: 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanenitrile
• SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(CC(NCCCC#N)c3ccccc3)c2=O)c1F
• InChI: InChI=1S/C32H29F5N4O3/c1-20-28(22-12-8-15-27(44-2)29(22)34)30(42)41(19-26(39-17-7-6-16-38)21-10-4-3-5-11-21)31(43)40(20)18-23-24(32(35,36)37)13-9-14-25(23)33/h3-5,8-15,26,39H,6-7,17-19H2,1-2H3
• InChIKey: MWWKVJDRYDDLRG-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
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-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanenitrile?

The IUPAC name of 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanenitrile (CID 155146332) is 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanenitrile.

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

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

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

The InChIKey is MWWKVJDRYDDLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F5N4O3/c1-20-28(22-12-8-15-27(44-2)29(22)34)30(42)41(19-26(39-17-7-6-16-38)21-10-4-3-5-11-21)31(43)40(20)18-23-24(32(35,36)37)13-9-14-25(23)33/h3-5,8-15,26,39H,6-7,17-19H2,1-2H3.

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

4-[[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanenitrile has a molecular weight of 612.60 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanenitrile is sourced from PubChem (CID 155146332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).