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

C32H31F6N5O2 — CID 87285539

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

3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 87285539) has the molecular formula C32H31F6N5O2 and a molecular weight of 631.62 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
• PubChem CID: 87285539
• Molecular Formula: C32H31F6N5O2
• Molecular Weight: 631.62 g/mol
• Exact Mass: 631.24
• IUPAC Name: 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(Cc3ccc(F)cc3C(F)(F)F)CC2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C32H31F6N5O2/c1-20-29(41-14-12-40(13-15-41)17-22-10-11-23(33)16-25(22)32(36,37)38)30(44)43(19-28(39)21-6-3-2-4-7-21)31(45)42(20)18-24-26(34)8-5-9-27(24)35/h2-11,16,28H,12-15,17-19,39H2,1H3
• InChIKey: LSCVNGVFSFDRNZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 76.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.62
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione (CID 87285539) is 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(Cc3ccc(F)cc3C(F)(F)F)CC2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

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

The InChIKey is LSCVNGVFSFDRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F6N5O2/c1-20-29(41-14-12-40(13-15-41)17-22-10-11-23(33)16-25(22)32(36,37)38)30(44)43(19-28(39)21-6-3-2-4-7-21)31(45)42(20)18-24-26(34)8-5-9-27(24)35/h2-11,16,28H,12-15,17-19,39H2,1H3.

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

3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 631.62 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 87285539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).