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

C25H20F3N3O3S — CID 70866532

IUPAC3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid
SMILESCc1ccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)ccccn1CCC(=O)O
InChIInChI=1S/C25H20F3N3O3S/c1-16-10-11-18(9-5-6-13-31(16)14-12-21(32)33)23-29-24(34-30-23)20-15-19(17-7-3-2-4-8-17)22(35-20)25(26,27)28/h2-11,13,15H,12,14H2,1H3,(H,32,33)/b9-5-,13-6-,16-10-,18-11+
InChIKeyVXIDBZMTTAHBLR-RZARESMKSA-N
MW499.51 g/mol
LogP6.86
Rot. Bonds6

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

3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid (PubChem CID 70866532) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is 3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid
PubChem CID70866532
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid
SMILESCc1ccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)ccccn1CCC(=O)O
InChIInChI=1S/C25H20F3N3O3S/c1-16-10-11-18(9-5-6-13-31(16)14-12-21(32)33)23-29-24(34-30-23)20-15-19(17-7-3-2-4-8-17)22(35-20)25(26,27)28/h2-11,13,15H,12,14H2,1H3,(H,32,33)/b9-5-,13-6-,16-10-,18-11+
InChIKeyVXIDBZMTTAHBLR-RZARESMKSA-N
XLogP6.86
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid (CID 70866532) is 3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid is Cc1ccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)ccccn1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid?
The InChIKey is VXIDBZMTTAHBLR-RZARESMKSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-16-10-11-18(9-5-6-13-31(16)14-12-21(32)33)23-29-24(34-30-23)20-15-19(17-7-3-2-4-8-17)22(35-20)25(26,27)28/h2-11,13,15H,12,14H2,1H3,(H,32,33)/b9-5-,13-6-,16-10-,18-11+.
What are the key properties of 3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid?
3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid has a molecular weight of 499.51 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid is sourced from PubChem (CID 70866532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).