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

C31H27F4N3O4 — CID 44576644

IUPAC[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate
SMILESN[C@@H](Cn1c(=O)c(-c2ccc(COC(=O)C3CC3)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIInChI=1S/C31H27F4N3O4/c32-26-8-4-7-25(31(33,34)35)24(26)16-37-15-23(20-11-9-19(10-12-20)18-42-29(40)22-13-14-22)28(39)38(30(37)41)17-27(36)21-5-2-1-3-6-21/h1-12,15,22,27H,13-14,16-18,36H2/t27-/m0/s1
InChIKeyDOYPVXXUUVHXLK-MHZLTWQESA-N
MW581.57 g/mol
LogP5.04
Rot. Bonds9

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

[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate (PubChem CID 44576644) has the molecular formula C31H27F4N3O4 and a molecular weight of 581.57 g/mol. Its IUPAC name is [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate
PubChem CID44576644
Molecular FormulaC31H27F4N3O4
Molecular Weight581.57 g/mol
Exact Mass581.19
IUPAC Name[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate
SMILESN[C@@H](Cn1c(=O)c(-c2ccc(COC(=O)C3CC3)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIInChI=1S/C31H27F4N3O4/c32-26-8-4-7-25(31(33,34)35)24(26)16-37-15-23(20-11-9-19(10-12-20)18-42-29(40)22-13-14-22)28(39)38(30(37)41)17-27(36)21-5-2-1-3-6-21/h1-12,15,22,27H,13-14,16-18,36H2/t27-/m0/s1
InChIKeyDOYPVXXUUVHXLK-MHZLTWQESA-N
XLogP5.04
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate?
The IUPAC name of [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate (CID 44576644) is [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate.
What is the SMILES notation for [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate?
The canonical SMILES for [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate is N[C@@H](Cn1c(=O)c(-c2ccc(COC(=O)C3CC3)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1.
What is the InChIKey of [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate?
The InChIKey is DOYPVXXUUVHXLK-MHZLTWQESA-N. The full InChI is InChI=1S/C31H27F4N3O4/c32-26-8-4-7-25(31(33,34)35)24(26)16-37-15-23(20-11-9-19(10-12-20)18-42-29(40)22-13-14-22)28(39)38(30(37)41)17-27(36)21-5-2-1-3-6-21/h1-12,15,22,27H,13-14,16-18,36H2/t27-/m0/s1.
What are the key properties of [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate?
[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate has a molecular weight of 581.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl cyclopropanecarboxylate is sourced from PubChem (CID 44576644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).