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

C32H30F5N3O5 — CID 44587392

IUPAC6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid
SMILESN[C@@H](Cn1c(=O)c(-c2cccc(OCCCCCC(=O)O)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIInChI=1S/C32H30F5N3O5/c33-25-13-8-12-24(32(35,36)37)23(25)18-39-17-22(30(43)40(31(39)44)19-26(38)20-9-3-1-4-10-20)21-11-7-14-27(29(21)34)45-16-6-2-5-15-28(41)42/h1,3-4,7-14,17,26H,2,5-6,15-16,18-19,38H2,(H,41,42)/t26-/m0/s1
InChIKeyMXOCHUKULSSMCN-SANMLTNESA-N
MW631.60 g/mol
LogP5.75
Rot. Bonds13

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

6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid (PubChem CID 44587392) has the molecular formula C32H30F5N3O5 and a molecular weight of 631.60 g/mol. Its IUPAC name is 6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid
PubChem CID44587392
Molecular FormulaC32H30F5N3O5
Molecular Weight631.60 g/mol
Exact Mass631.21
IUPAC Name6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid
SMILESN[C@@H](Cn1c(=O)c(-c2cccc(OCCCCCC(=O)O)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIInChI=1S/C32H30F5N3O5/c33-25-13-8-12-24(32(35,36)37)23(25)18-39-17-22(30(43)40(31(39)44)19-26(38)20-9-3-1-4-10-20)21-11-7-14-27(29(21)34)45-16-6-2-5-15-28(41)42/h1,3-4,7-14,17,26H,2,5-6,15-16,18-19,38H2,(H,41,42)/t26-/m0/s1
InChIKeyMXOCHUKULSSMCN-SANMLTNESA-N
XLogP5.75
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid?
The IUPAC name of 6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid (CID 44587392) is 6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid.
What is the SMILES notation for 6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid?
The canonical SMILES for 6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid is N[C@@H](Cn1c(=O)c(-c2cccc(OCCCCCC(=O)O)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1.
What is the InChIKey of 6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid?
The InChIKey is MXOCHUKULSSMCN-SANMLTNESA-N. The full InChI is InChI=1S/C32H30F5N3O5/c33-25-13-8-12-24(32(35,36)37)23(25)18-39-17-22(30(43)40(31(39)44)19-26(38)20-9-3-1-4-10-20)21-11-7-14-27(29(21)34)45-16-6-2-5-15-28(41)42/h1,3-4,7-14,17,26H,2,5-6,15-16,18-19,38H2,(H,41,42)/t26-/m0/s1.
What are the key properties of 6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid?
6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid has a molecular weight of 631.60 g/mol, XLogP of 5.75, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid is sourced from PubChem (CID 44587392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).