4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid

C15H17ClFN3O3 — CID 138004013

IUPAC4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCN(Cc1noc(CCCC(=O)O)n1)Cc1cc(Cl)ccc1F
InChIInChI=1S/C15H17ClFN3O3/c1-20(8-10-7-11(16)5-6-12(10)17)9-13-18-14(23-19-13)3-2-4-15(21)22/h5-7H,2-4,8-9H2,1H3,(H,21,22)
InChIKeyHBBNQYLARPWPQU-UHFFFAOYSA-N
MW341.77 g/mol
LogP2.90
Rot. Bonds8

About 4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid

4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 138004013) has the molecular formula C15H17ClFN3O3 and a molecular weight of 341.77 g/mol. Its IUPAC name is 4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID138004013
Molecular FormulaC15H17ClFN3O3
Molecular Weight341.77 g/mol
Exact Mass341.09
IUPAC Name4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCN(Cc1noc(CCCC(=O)O)n1)Cc1cc(Cl)ccc1F
InChIInChI=1S/C15H17ClFN3O3/c1-20(8-10-7-11(16)5-6-12(10)17)9-13-18-14(23-19-13)3-2-4-15(21)22/h5-7H,2-4,8-9H2,1H3,(H,21,22)
InChIKeyHBBNQYLARPWPQU-UHFFFAOYSA-N
XLogP2.90
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid with MolForge

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
[3-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750716
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068329
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 63035433
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65130840
4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 63892563
3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079130
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750514
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912219
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid
CID 119172916
4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 114866855

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid (CID 138004013) is 4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid is CN(Cc1noc(CCCC(=O)O)n1)Cc1cc(Cl)ccc1F.
What is the InChIKey of 4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is HBBNQYLARPWPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O3/c1-20(8-10-7-11(16)5-6-12(10)17)9-13-18-14(23-19-13)3-2-4-15(21)22/h5-7H,2-4,8-9H2,1H3,(H,21,22).
What are the key properties of 4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 341.77 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 138004013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).