methyl 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-carboxylate

C32H33F4N5O5 — CID 67144164

IUPACmethyl 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-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)o1
InChIInChI=1S/C32H33F4N5O5/c1-20-28(39-15-13-38(14-16-39)17-22-11-12-27(46-22)30(43)45-2)29(42)41(19-26(37)21-7-4-3-5-8-21)31(44)40(20)18-23-24(32(34,35)36)9-6-10-25(23)33/h3-12,26H,13-19,37H2,1-2H3/t26-/m0/s1
InChIKeyPIOUJGFNLUFONS-SANMLTNESA-N
MW643.64 g/mol
LogP3.93
Rot. Bonds9

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 67144164) has the molecular formula C32H33F4N5O5 and a molecular weight of 643.64 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID67144164
Molecular FormulaC32H33F4N5O5
Molecular Weight643.64 g/mol
Exact Mass643.24
IUPAC Namemethyl 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-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)o1
InChIInChI=1S/C32H33F4N5O5/c1-20-28(39-15-13-38(14-16-39)17-22-11-12-27(46-22)30(43)45-2)29(42)41(19-26(37)21-7-4-3-5-8-21)31(44)40(20)18-23-24(32(34,35)36)9-6-10-25(23)33/h3-12,26H,13-19,37H2,1-2H3/t26-/m0/s1
InChIKeyPIOUJGFNLUFONS-SANMLTNESA-N
XLogP3.93
TPSA115.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.64
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 67144164) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate is COC(=O)c1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)o1.
What is the InChIKey of methyl 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-carboxylate?
The InChIKey is PIOUJGFNLUFONS-SANMLTNESA-N. The full InChI is InChI=1S/C32H33F4N5O5/c1-20-28(39-15-13-38(14-16-39)17-22-11-12-27(46-22)30(43)45-2)29(42)41(19-26(37)21-7-4-3-5-8-21)31(44)40(20)18-23-24(32(34,35)36)9-6-10-25(23)33/h3-12,26H,13-19,37H2,1-2H3/t26-/m0/s1.
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 643.64 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-carboxylate is sourced from PubChem (CID 67144164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).