methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate

C32H34F4N6O4 — CID 67143826

IUPACmethyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-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)[nH]1
InChIInChI=1S/C32H34F4N6O4/c1-20-28(40-15-13-39(14-16-40)17-22-11-12-27(38-22)30(44)46-2)29(43)42(19-26(37)21-7-4-3-5-8-21)31(45)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-/m1/s1
InChIKeyGPTLSMJWRZKJIK-AREMUKBSSA-N
MW642.65 g/mol
LogP3.66
Rot. Bonds9

About methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 67143826) has the molecular formula C32H34F4N6O4 and a molecular weight of 642.65 g/mol. Its IUPAC name is methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate
PubChem CID67143826
Molecular FormulaC32H34F4N6O4
Molecular Weight642.65 g/mol
Exact Mass642.26
IUPAC Namemethyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-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)[nH]1
InChIInChI=1S/C32H34F4N6O4/c1-20-28(40-15-13-39(14-16-40)17-22-11-12-27(38-22)30(44)46-2)29(43)42(19-26(37)21-7-4-3-5-8-21)31(45)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-/m1/s1
InChIKeyGPTLSMJWRZKJIK-AREMUKBSSA-N
XLogP3.66
TPSA118.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.65
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate (CID 67143826) is methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-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)[nH]1.
What is the InChIKey of methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is GPTLSMJWRZKJIK-AREMUKBSSA-N. The full InChI is InChI=1S/C32H34F4N6O4/c1-20-28(40-15-13-39(14-16-40)17-22-11-12-27(38-22)30(44)46-2)29(43)42(19-26(37)21-7-4-3-5-8-21)31(45)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-/m1/s1.
What are the key properties of methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 642.65 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 67143826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).