[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]furan-2-yl] carbamate

C31H32F4N6O5 — CID 118290066

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]furan-2-yl] carbamate

[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]furan-2-yl] carbamate (PubChem CID 118290066) has the molecular formula C31H32F4N6O5 and a molecular weight of 644.63 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]furan-2-yl] carbamate.

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]furan-2-yl] carbamate
• PubChem CID: 118290066
• Molecular Formula: C31H32F4N6O5
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.24
• 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]furan-2-yl] carbamate
• SMILES: Cc1c(N2CCN(Cc3ccc(OC(N)=O)o3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C31H32F4N6O5/c1-19-27(39-14-12-38(13-15-39)16-21-10-11-26(45-21)46-29(37)43)28(42)41(18-25(36)20-6-3-2-4-7-20)30(44)40(19)17-22-23(31(33,34)35)8-5-9-24(22)32/h2-11,25H,12-18,36H2,1H3,(H2,37,43)/t25-/m0/s1
• InChIKey: BRSSLBBGSYYSBT-VWLOTQADSA-N
• XLogP: 3.60
• TPSA: 141.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	3.60
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]furan-2-yl] carbamate?

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]furan-2-yl] carbamate (CID 118290066) 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]furan-2-yl] carbamate.

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]furan-2-yl] carbamate?

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]furan-2-yl] carbamate is Cc1c(N2CCN(Cc3ccc(OC(N)=O)o3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

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]furan-2-yl] carbamate?

The InChIKey is BRSSLBBGSYYSBT-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32F4N6O5/c1-19-27(39-14-12-38(13-15-39)16-21-10-11-26(45-21)46-29(37)43)28(42)41(18-25(36)20-6-3-2-4-7-20)30(44)40(19)17-22-23(31(33,34)35)8-5-9-24(22)32/h2-11,25H,12-18,36H2,1H3,(H2,37,43)/t25-/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]furan-2-yl] carbamate?

[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]furan-2-yl] carbamate has a molecular weight of 644.63 g/mol, XLogP of 3.60, 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]furan-2-yl] carbamate is sourced from PubChem (CID 118290066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).