2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid

C29H34F3N3O4 — CID 67186858

IUPAC2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCc1noc(-c2ccc(CN(C(=O)C(=O)O)C(CC)c3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C29H34F3N3O4/c1-3-5-6-7-8-9-10-25-33-26(39-34-25)22-13-11-20(12-14-22)19-35(27(36)28(37)38)24(4-2)21-15-17-23(18-16-21)29(30,31)32/h11-18,24H,3-10,19H2,1-2H3,(H,37,38)
InChIKeyGQWYXVYAKMMGBH-UHFFFAOYSA-N
MW545.60 g/mol
LogP7.22
Rot. Bonds13

About 2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid

2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (PubChem CID 67186858) has the molecular formula C29H34F3N3O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
PubChem CID67186858
Molecular FormulaC29H34F3N3O4
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Name2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCc1noc(-c2ccc(CN(C(=O)C(=O)O)C(CC)c3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C29H34F3N3O4/c1-3-5-6-7-8-9-10-25-33-26(39-34-25)22-13-11-20(12-14-22)19-35(27(36)28(37)38)24(4-2)21-15-17-23(18-16-21)29(30,31)32/h11-18,24H,3-10,19H2,1-2H3,(H,37,38)
InChIKeyGQWYXVYAKMMGBH-UHFFFAOYSA-N
XLogP7.22
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (CID 67186858) is 2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is CCCCCCCCc1noc(-c2ccc(CN(C(=O)C(=O)O)C(CC)c3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The InChIKey is GQWYXVYAKMMGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O4/c1-3-5-6-7-8-9-10-25-33-26(39-34-25)22-13-11-20(12-14-22)19-35(27(36)28(37)38)24(4-2)21-15-17-23(18-16-21)29(30,31)32/h11-18,24H,3-10,19H2,1-2H3,(H,37,38).
What are the key properties of 2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid has a molecular weight of 545.60 g/mol, XLogP of 7.22, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67186858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).