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

C32H32F5N5O2 — CID 67143518

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67143518) has the molecular formula C32H32F5N5O2 and a molecular weight of 613.63 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 67143518
• Molecular Formula: C32H32F5N5O2
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.25
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C32H32F5N5O2/c1-21-29(40-15-13-39(14-16-40)18-22-7-5-10-24(17-22)32(35,36)37)30(43)42(20-28(38)23-8-3-2-4-9-23)31(44)41(21)19-25-26(33)11-6-12-27(25)34/h2-12,17,28H,13-16,18-20,38H2,1H3/t28-/m0/s1
• InChIKey: GZZBSYGCUFOSDH-NDEPHWFRSA-N
• XLogP: 4.69
• TPSA: 76.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67143518) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

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

The InChIKey is GZZBSYGCUFOSDH-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H32F5N5O2/c1-21-29(40-15-13-39(14-16-40)18-22-7-5-10-24(17-22)32(35,36)37)30(43)42(20-28(38)23-8-3-2-4-9-23)31(44)41(21)19-25-26(33)11-6-12-27(25)34/h2-12,17,28H,13-16,18-20,38H2,1H3/t28-/m0/s1.

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 613.63 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67143518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).