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

C33H35F4N5O4S — CID 67144353

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

3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfonylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67144353) has the molecular formula C33H35F4N5O4S and a molecular weight of 673.73 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfonylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfonylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 67144353
• Molecular Formula: C33H35F4N5O4S
• Molecular Weight: 673.73 g/mol
• Exact Mass: 673.23
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfonylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(Cc3cccc(S(C)(=O)=O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C33H35F4N5O4S/c1-22-30(40-16-14-39(15-17-40)19-23-8-6-11-25(18-23)47(2,45)46)31(43)42(21-29(38)24-9-4-3-5-10-24)32(44)41(22)20-26-27(33(35,36)37)12-7-13-28(26)34/h3-13,18,29H,14-17,19-21,38H2,1-2H3/t29-/m0/s1
• InChIKey: JQGGWBFZQGVBFC-LJAQVGFWSA-N
• XLogP: 3.95
• TPSA: 110.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.73
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfonylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67144353) is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfonylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfonylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccc(S(C)(=O)=O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

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

The InChIKey is JQGGWBFZQGVBFC-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H35F4N5O4S/c1-22-30(40-16-14-39(15-17-40)19-23-8-6-11-25(18-23)47(2,45)46)31(43)42(21-29(38)24-9-4-3-5-10-24)32(44)41(22)20-26-27(33(35,36)37)12-7-13-28(26)34/h3-13,18,29H,14-17,19-21,38H2,1-2H3/t29-/m0/s1.

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

3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfonylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 673.73 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfonylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67144353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).