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

C25H18ClF4N3O3 — CID 46931677

IUPAC2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cc(F)cc(-c2noc(-c3ccc(-c4ccccc4C(F)(F)F)c(Cl)c3)n2)c1
InChIInChI=1S/C25H18ClF4N3O3/c1-33(13-22(34)35)12-14-8-16(10-17(27)9-14)23-31-24(36-32-23)15-6-7-19(21(26)11-15)18-4-2-3-5-20(18)25(28,29)30/h2-11H,12-13H2,1H3,(H,34,35)
InChIKeyDSMKXHAMERBXFZ-UHFFFAOYSA-N
MW519.88 g/mol
LogP6.40
Rot. Bonds7

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

2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid (PubChem CID 46931677) has the molecular formula C25H18ClF4N3O3 and a molecular weight of 519.88 g/mol. Its IUPAC name is 2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid
PubChem CID46931677
Molecular FormulaC25H18ClF4N3O3
Molecular Weight519.88 g/mol
Exact Mass519.10
IUPAC Name2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cc(F)cc(-c2noc(-c3ccc(-c4ccccc4C(F)(F)F)c(Cl)c3)n2)c1
InChIInChI=1S/C25H18ClF4N3O3/c1-33(13-22(34)35)12-14-8-16(10-17(27)9-14)23-31-24(36-32-23)15-6-7-19(21(26)11-15)18-4-2-3-5-20(18)25(28,29)30/h2-11H,12-13H2,1H3,(H,34,35)
InChIKeyDSMKXHAMERBXFZ-UHFFFAOYSA-N
XLogP6.40
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.88
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic 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

tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 66678068
2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066224
2-[[4-[5-[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46931454
2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46931793
2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 149118876
2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940920
4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid
CID 162069078
2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid
CID 46908436
2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 91156070
2-[[3-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066357
2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 58083442
tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
CID 66677970

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid (CID 46931677) is 2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1cc(F)cc(-c2noc(-c3ccc(-c4ccccc4C(F)(F)F)c(Cl)c3)n2)c1.
What is the InChIKey of 2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid?
The InChIKey is DSMKXHAMERBXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF4N3O3/c1-33(13-22(34)35)12-14-8-16(10-17(27)9-14)23-31-24(36-32-23)15-6-7-19(21(26)11-15)18-4-2-3-5-20(18)25(28,29)30/h2-11H,12-13H2,1H3,(H,34,35).
What are the key properties of 2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid?
2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid has a molecular weight of 519.88 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 46931677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).