3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

C25H19FN4O3 — CID 59781702

IUPAC3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
SMILESN#Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)c(F)c1
InChIInChI=1S/C25H19FN4O3/c26-22-13-18(20-4-2-1-3-19(20)14-27)9-10-21(22)25-29-24(30-33-25)17-7-5-16(6-8-17)15-28-12-11-23(31)32/h1-10,13,28H,11-12,15H2,(H,31,32)
InChIKeyTZBIWVDXWKQOJP-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.65
Rot. Bonds8

About 3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (PubChem CID 59781702) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
PubChem CID59781702
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC Name3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
SMILESN#Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)c(F)c1
InChIInChI=1S/C25H19FN4O3/c26-22-13-18(20-4-2-1-3-19(20)14-27)9-10-21(22)25-29-24(30-33-25)17-7-5-16(6-8-17)15-28-12-11-23(31)32/h1-10,13,28H,11-12,15H2,(H,31,32)
InChIKeyTZBIWVDXWKQOJP-UHFFFAOYSA-N
XLogP4.65
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride
CID 158315071
3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781771
3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781724
[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59509428
3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid
CID 144685474
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 43466352
[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanol
CID 59509485
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460
3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 174704681
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 123759498

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (CID 59781702) is 3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is N#Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)c(F)c1.
What is the InChIKey of 3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?
The InChIKey is TZBIWVDXWKQOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c26-22-13-18(20-4-2-1-3-19(20)14-27)9-10-21(22)25-29-24(30-33-25)17-7-5-16(6-8-17)15-28-12-11-23(31)32/h1-10,13,28H,11-12,15H2,(H,31,32).
What are the key properties of 3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?
3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid has a molecular weight of 442.45 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 59781702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).