5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

C34H35F4N5O3 — CID 67143780

About 5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 67143780) has the molecular formula C34H35F4N5O3 and a molecular weight of 637.68 g/mol. Its IUPAC name is 5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
• PubChem CID: 67143780
• Molecular Formula: C34H35F4N5O3
• Molecular Weight: 637.68 g/mol
• Exact Mass: 637.27
• IUPAC Name: 5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
• SMILES: CC(=O)c1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
• InChI: InChI=1S/C34H35F4N5O3/c1-22-31(41-16-14-40(15-17-41)19-24-8-6-11-26(18-24)23(2)44)32(45)43(21-30(39)25-9-4-3-5-10-25)33(46)42(22)20-27-28(34(36,37)38)12-7-13-29(27)35/h3-13,18,30H,14-17,19-21,39H2,1-2H3/t30-/m0/s1
• InChIKey: ABQAARMKWWSMGM-PMERELPUSA-N
• XLogP: 4.75
• TPSA: 93.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?

The IUPAC name of 5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (CID 67143780) is 5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is CC(=O)c1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1.

What is the InChIKey of 5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?

The InChIKey is ABQAARMKWWSMGM-PMERELPUSA-N. The full InChI is InChI=1S/C34H35F4N5O3/c1-22-31(41-16-14-40(15-17-41)19-24-8-6-11-26(18-24)23(2)44)32(45)43(21-30(39)25-9-4-3-5-10-25)33(46)42(22)20-27-28(34(36,37)38)12-7-13-29(27)35/h3-13,18,30H,14-17,19-21,39H2,1-2H3/t30-/m0/s1.

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

5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 637.68 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67143780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).