[5-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrol-2-yl] methyl carbonate

C32H34F4N6O5 — CID 118290064

About [5-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrol-2-yl] methyl carbonate

[5-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrol-2-yl] methyl carbonate (PubChem CID 118290064) has the molecular formula C32H34F4N6O5 and a molecular weight of 658.65 g/mol. Its IUPAC name is [5-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrol-2-yl] methyl carbonate.

Molecular Properties

• Compound Name: [5-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrol-2-yl] methyl carbonate
• PubChem CID: 118290064
• Molecular Formula: C32H34F4N6O5
• Molecular Weight: 658.65 g/mol
• Exact Mass: 658.25
• IUPAC Name: [5-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrol-2-yl] methyl carbonate
• SMILES: COC(=O)Oc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)[nH]1
• InChI: InChI=1S/C32H34F4N6O5/c1-20-28(40-15-13-39(14-16-40)17-22-11-12-27(38-22)47-31(45)46-2)29(43)42(19-26(37)21-7-4-3-5-8-21)30(44)41(20)18-23-24(32(34,35)36)9-6-10-25(23)33/h3-12,26,38H,13-19,37H2,1-2H3/t26-/m0/s1
• InChIKey: SGKHONDJAUEEQD-SANMLTNESA-N
• XLogP: 4.02
• TPSA: 127.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.65
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [5-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrol-2-yl] methyl carbonate (CID 118290064) is [5-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrol-2-yl] methyl carbonate.

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

The canonical SMILES for [5-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrol-2-yl] methyl carbonate is COC(=O)Oc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)[nH]1.

What is the InChIKey of [5-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrol-2-yl] methyl carbonate?

The InChIKey is SGKHONDJAUEEQD-SANMLTNESA-N. The full InChI is InChI=1S/C32H34F4N6O5/c1-20-28(40-15-13-39(14-16-40)17-22-11-12-27(38-22)47-31(45)46-2)29(43)42(19-26(37)21-7-4-3-5-8-21)30(44)41(20)18-23-24(32(34,35)36)9-6-10-25(23)33/h3-12,26,38H,13-19,37H2,1-2H3/t26-/m0/s1.

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

[5-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrol-2-yl] methyl carbonate has a molecular weight of 658.65 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrol-2-yl] methyl carbonate is sourced from PubChem (CID 118290064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).