1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione

C36H33F3N4O3 — CID 53346543

About 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione

1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 53346543) has the molecular formula C36H33F3N4O3 and a molecular weight of 626.68 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 53346543
• Molecular Formula: C36H33F3N4O3
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.25
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cn2c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc(=O)n(Cc3ccc(-c4ccccc4)cc3)c2=O)cc1
• InChI: InChI=1S/C36H33F3N4O3/c1-46-32-16-12-27(13-17-32)24-42-33(41-20-18-40(19-21-41)31-9-5-8-30(22-31)36(37,38)39)23-34(44)43(35(42)45)25-26-10-14-29(15-11-26)28-6-3-2-4-7-28/h2-17,22-23H,18-21,24-25H2,1H3
• InChIKey: FDXPFLVAKLAXRD-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 59.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 53346543) is 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione is COc1ccc(Cn2c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc(=O)n(Cc3ccc(-c4ccccc4)cc3)c2=O)cc1.

What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione?

The InChIKey is FDXPFLVAKLAXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N4O3/c1-46-32-16-12-27(13-17-32)24-42-33(41-20-18-40(19-21-41)31-9-5-8-30(22-31)36(37,38)39)23-34(44)43(35(42)45)25-26-10-14-29(15-11-26)28-6-3-2-4-7-28/h2-17,22-23H,18-21,24-25H2,1H3.

What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione?

1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 626.68 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylphenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 53346543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).