tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate

C29H27ClF3N3O3 — CID 66678068

IUPACtert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1ccc(-c2noc(-c3ccc(-c4ccccc4C(F)(F)F)c(Cl)c3)n2)cc1
InChIInChI=1S/C29H27ClF3N3O3/c1-28(2,3)38-25(37)17-36(4)16-18-9-11-19(12-10-18)26-34-27(39-35-26)20-13-14-22(24(30)15-20)21-7-5-6-8-23(21)29(31,32)33/h5-15H,16-17H2,1-4H3
InChIKeyCCUPPZDFZYCDDR-UHFFFAOYSA-N
MW558.00 g/mol
LogP7.52
Rot. Bonds7

About tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate

tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate (PubChem CID 66678068) has the molecular formula C29H27ClF3N3O3 and a molecular weight of 558.00 g/mol. Its IUPAC name is tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
PubChem CID66678068
Molecular FormulaC29H27ClF3N3O3
Molecular Weight558.00 g/mol
Exact Mass557.17
IUPAC Nametert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1ccc(-c2noc(-c3ccc(-c4ccccc4C(F)(F)F)c(Cl)c3)n2)cc1
InChIInChI=1S/C29H27ClF3N3O3/c1-28(2,3)38-25(37)17-36(4)16-18-9-11-19(12-10-18)26-34-27(39-35-26)20-13-14-22(24(30)15-20)21-7-5-6-8-23(21)29(31,32)33/h5-15H,16-17H2,1-4H3
InChIKeyCCUPPZDFZYCDDR-UHFFFAOYSA-N
XLogP7.52
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.00
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid
CID 46931677
2-[[4-[5-[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46931454
tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate
CID 66678352
2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940920
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-[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
tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
CID 66652975
tert-butyl 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 66678283
tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 66678210
(2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56601976
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
tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate
CID 171760012

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate (CID 66678068) is tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate is CN(CC(=O)OC(C)(C)C)Cc1ccc(-c2noc(-c3ccc(-c4ccccc4C(F)(F)F)c(Cl)c3)n2)cc1.
What is the InChIKey of tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?
The InChIKey is CCUPPZDFZYCDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O3/c1-28(2,3)38-25(37)17-36(4)16-18-9-11-19(12-10-18)26-34-27(39-35-26)20-13-14-22(24(30)15-20)21-7-5-6-8-23(21)29(31,32)33/h5-15H,16-17H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?
tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate has a molecular weight of 558.00 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate is sourced from PubChem (CID 66678068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).