3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione

C32H32F7N5O3 — CID 87285513

About 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione

3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 87285513) has the molecular formula C32H32F7N5O3 and a molecular weight of 667.63 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 87285513
• Molecular Formula: C32H32F7N5O3
• Molecular Weight: 667.63 g/mol
• Exact Mass: 667.24
• IUPAC Name: 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: Cc1cc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@@H](N)c4ccccc4)c3=O)CC2)c(C(F)(F)F)o1
• InChI: InChI=1S/C32H32F7N5O3/c1-19-15-22(28(47-19)32(37,38)39)16-41-11-13-42(14-12-41)27-20(2)43(17-23-24(31(34,35)36)9-6-10-25(23)33)30(46)44(29(27)45)18-26(40)21-7-4-3-5-8-21/h3-10,15,26H,11-14,16-18,40H2,1-2H3/t26-/m1/s1
• InChIKey: NAVRXMQJOBCIHH-AREMUKBSSA-N
• XLogP: 5.47
• TPSA: 89.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.63
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 87285513) is 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1cc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@@H](N)c4ccccc4)c3=O)CC2)c(C(F)(F)F)o1.

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

The InChIKey is NAVRXMQJOBCIHH-AREMUKBSSA-N. The full InChI is InChI=1S/C32H32F7N5O3/c1-19-15-22(28(47-19)32(37,38)39)16-41-11-13-42(14-12-41)27-20(2)43(17-23-24(31(34,35)36)9-6-10-25(23)33)30(46)44(29(27)45)18-26(40)21-7-4-3-5-8-21/h3-10,15,26H,11-14,16-18,40H2,1-2H3/t26-/m1/s1.

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

3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 667.63 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 87285513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).