3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid

C32H28FN3O5 — CID 58032331

IUPAC3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(C(C)C)cc5)o4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C32H28FN3O5/c1-18(2)21-9-11-22(12-10-21)27-14-15-28(40-27)30(37)34-26(32(38)39)17-20-6-13-24(25(33)16-20)29-35-31(41-36-29)23-7-4-19(3)5-8-23/h4-16,18,26H,17H2,1-3H3,(H,34,37)(H,38,39)
InChIKeySAEVUNORXZQMAB-UHFFFAOYSA-N
MW553.59 g/mol
LogP6.66
Rot. Bonds9

About 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid

3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 58032331) has the molecular formula C32H28FN3O5 and a molecular weight of 553.59 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid
PubChem CID58032331
Molecular FormulaC32H28FN3O5
Molecular Weight553.59 g/mol
Exact Mass553.20
IUPAC Name3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(C(C)C)cc5)o4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C32H28FN3O5/c1-18(2)21-9-11-22(12-10-21)27-14-15-28(40-27)30(37)34-26(32(38)39)17-20-6-13-24(25(33)16-20)29-35-31(41-36-29)23-7-4-19(3)5-8-23/h4-16,18,26H,17H2,1-3H3,(H,34,37)(H,38,39)
InChIKeySAEVUNORXZQMAB-UHFFFAOYSA-N
XLogP6.66
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid (CID 58032331) is 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(C(C)C)cc5)o4)C(=O)O)cc3F)no2)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid?
The InChIKey is SAEVUNORXZQMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O5/c1-18(2)21-9-11-22(12-10-21)27-14-15-28(40-27)30(37)34-26(32(38)39)17-20-6-13-24(25(33)16-20)29-35-31(41-36-29)23-7-4-19(3)5-8-23/h4-16,18,26H,17H2,1-3H3,(H,34,37)(H,38,39).
What are the key properties of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid?
3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 553.59 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58032331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).