2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid

C23H23ClF3N3O5 — CID 70113827

IUPAC2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid
SMILESCN(C)CCC(COc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O)C(=O)O
InChIInChI=1S/C23H23ClF3N3O5/c1-29(2)10-9-15(21(31)32)13-34-19-8-7-18(24)11-16(19)12-30-22(33)35-20(28-30)14-3-5-17(6-4-14)23(25,26)27/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,31,32)
InChIKeyBQAHCRZWECUHLI-UHFFFAOYSA-N
MW513.90 g/mol
LogP4.26
Rot. Bonds10

About 2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid

2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid (PubChem CID 70113827) has the molecular formula C23H23ClF3N3O5 and a molecular weight of 513.90 g/mol. Its IUPAC name is 2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid
PubChem CID70113827
Molecular FormulaC23H23ClF3N3O5
Molecular Weight513.90 g/mol
Exact Mass513.13
IUPAC Name2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid
SMILESCN(C)CCC(COc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O)C(=O)O
InChIInChI=1S/C23H23ClF3N3O5/c1-29(2)10-9-15(21(31)32)13-34-19-8-7-18(24)11-16(19)12-30-22(33)35-20(28-30)14-3-5-17(6-4-14)23(25,26)27/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,31,32)
InChIKeyBQAHCRZWECUHLI-UHFFFAOYSA-N
XLogP4.26
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.90
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid
CID 57202101
3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
CID 70021937
2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate
CID 152778698
tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate
CID 70247507
[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine
CID 70002719
[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate
CID 21218592
3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate
CID 162621326
3-[(5-chloro-2-methoxyphenyl)methyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-one
CID 18779842
[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid
CID 68908599
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 18098618
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 30261779
4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 10894281

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid?
The IUPAC name of 2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid (CID 70113827) is 2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid.
What is the SMILES notation for 2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid?
The canonical SMILES for 2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid is CN(C)CCC(COc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O)C(=O)O.
What is the InChIKey of 2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid?
The InChIKey is BQAHCRZWECUHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O5/c1-29(2)10-9-15(21(31)32)13-34-19-8-7-18(24)11-16(19)12-30-22(33)35-20(28-30)14-3-5-17(6-4-14)23(25,26)27/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,31,32).
What are the key properties of 2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid?
2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid has a molecular weight of 513.90 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]methyl]-4-(dimethylamino)butanoic acid is sourced from PubChem (CID 70113827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).