2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid

C34H35F5N4O5 — CID 44587402

IUPAC2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid
SMILESCN[C@@H](Cn1c(=O)c(-c2cccc(OCCCN(C)CC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIInChI=1S/C34H35F5N4O5/c1-21-30(23-12-7-15-28(31(23)36)48-17-9-16-41(3)20-29(44)45)32(46)43(19-27(40-2)22-10-5-4-6-11-22)33(47)42(21)18-24-25(34(37,38)39)13-8-14-26(24)35/h4-8,10-15,27,40H,9,16-20H2,1-3H3,(H,44,45)/t27-/m0/s1
InChIKeyISYCOCCYYPQGPS-MHZLTWQESA-N
MW674.67 g/mol
LogP5.08
Rot. Bonds14

About 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid

2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid (PubChem CID 44587402) has the molecular formula C34H35F5N4O5 and a molecular weight of 674.67 g/mol. Its IUPAC name is 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid
PubChem CID44587402
Molecular FormulaC34H35F5N4O5
Molecular Weight674.67 g/mol
Exact Mass674.25
IUPAC Name2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid
SMILESCN[C@@H](Cn1c(=O)c(-c2cccc(OCCCN(C)CC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIInChI=1S/C34H35F5N4O5/c1-21-30(23-12-7-15-28(31(23)36)48-17-9-16-41(3)20-29(44)45)32(46)43(19-27(40-2)22-10-5-4-6-11-22)33(47)42(21)18-24-25(34(37,38)39)13-8-14-26(24)35/h4-8,10-15,27,40H,9,16-20H2,1-3H3,(H,44,45)/t27-/m0/s1
InChIKeyISYCOCCYYPQGPS-MHZLTWQESA-N
XLogP5.08
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.67
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid?
The IUPAC name of 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid (CID 44587402) is 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid is CN[C@@H](Cn1c(=O)c(-c2cccc(OCCCN(C)CC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1.
What is the InChIKey of 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid?
The InChIKey is ISYCOCCYYPQGPS-MHZLTWQESA-N. The full InChI is InChI=1S/C34H35F5N4O5/c1-21-30(23-12-7-15-28(31(23)36)48-17-9-16-41(3)20-29(44)45)32(46)43(19-27(40-2)22-10-5-4-6-11-22)33(47)42(21)18-24-25(34(37,38)39)13-8-14-26(24)35/h4-8,10-15,27,40H,9,16-20H2,1-3H3,(H,44,45)/t27-/m0/s1.
What are the key properties of 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid?
2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid has a molecular weight of 674.67 g/mol, XLogP of 5.08, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propyl-methylamino]acetic acid is sourced from PubChem (CID 44587402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).