3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid

C27H24F3N3O3 — CID 46932844

IUPAC3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)CCC(=O)O)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C27H24F3N3O3/c1-17-5-3-4-6-21(17)22-12-11-20(15-23(22)27(28,29)30)26-31-25(32-36-26)19-9-7-18(8-10-19)16-33(2)14-13-24(34)35/h3-12,15H,13-14,16H2,1-2H3,(H,34,35)
InChIKeyQADDWLXNOSZIQG-UHFFFAOYSA-N
MW495.50 g/mol
LogP6.30
Rot. Bonds8

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

3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid (PubChem CID 46932844) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
PubChem CID46932844
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)CCC(=O)O)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C27H24F3N3O3/c1-17-5-3-4-6-21(17)22-12-11-20(15-23(22)27(28,29)30)26-31-25(32-36-26)19-9-7-18(8-10-19)16-33(2)14-13-24(34)35/h3-12,15H,13-14,16H2,1-2H3,(H,34,35)
InChIKeyQADDWLXNOSZIQG-UHFFFAOYSA-N
XLogP6.30
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid (CID 46932844) is 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)CCC(=O)O)cc3)no2)cc1C(F)(F)F.
What is the InChIKey of 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?
The InChIKey is QADDWLXNOSZIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-17-5-3-4-6-21(17)22-12-11-20(15-23(22)27(28,29)30)26-31-25(32-36-26)19-9-7-18(8-10-19)16-33(2)14-13-24(34)35/h3-12,15H,13-14,16H2,1-2H3,(H,34,35).
What are the key properties of 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?
3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid has a molecular weight of 495.50 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 46932844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).