3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid

C27H23F4N3O3 — CID 154584945

IUPAC3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(CN([11CH3])CCC(=O)O)c(F)c3)no2)cc1C(F)(F)F
InChIInChI=1S/C27H23F4N3O3/c1-16-5-3-4-6-20(16)21-10-9-18(13-22(21)27(29,30)31)26-32-25(33-37-26)17-7-8-19(23(28)14-17)15-34(2)12-11-24(35)36/h3-10,13-14H,11-12,15H2,1-2H3,(H,35,36)/i2-1
InChIKeyWGQKJRQXCSGORT-JVVVGQRLSA-N
MW512.49 g/mol
LogP6.44
Rot. Bonds8

About 3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid

3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid (PubChem CID 154584945) has the molecular formula C27H23F4N3O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid
PubChem CID154584945
Molecular FormulaC27H23F4N3O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC Name3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(CN([11CH3])CCC(=O)O)c(F)c3)no2)cc1C(F)(F)F
InChIInChI=1S/C27H23F4N3O3/c1-16-5-3-4-6-20(16)21-10-9-18(13-22(21)27(29,30)31)26-32-25(33-37-26)17-7-8-19(23(28)14-17)15-34(2)12-11-24(35)36/h3-10,13-14H,11-12,15H2,1-2H3,(H,35,36)/i2-1
InChIKeyWGQKJRQXCSGORT-JVVVGQRLSA-N
XLogP6.44
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid?
The IUPAC name of 3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid (CID 154584945) is 3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid?
The canonical SMILES for 3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CN([11CH3])CCC(=O)O)c(F)c3)no2)cc1C(F)(F)F.
What is the InChIKey of 3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid?
The InChIKey is WGQKJRQXCSGORT-JVVVGQRLSA-N. The full InChI is InChI=1S/C27H23F4N3O3/c1-16-5-3-4-6-20(16)21-10-9-18(13-22(21)27(29,30)31)26-32-25(33-37-26)17-7-8-19(23(28)14-17)15-34(2)12-11-24(35)36/h3-10,13-14H,11-12,15H2,1-2H3,(H,35,36)/i2-1.
What are the key properties of 3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid?
3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid has a molecular weight of 512.49 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid is sourced from PubChem (CID 154584945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).