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

C22H20ClF3N3O4- — CID 152778698

IUPAC2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate
SMILESCN(C)CCC(C(=O)[O-])c1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O
InChIInChI=1S/C22H21ClF3N3O4/c1-28(2)10-9-18(20(30)31)17-8-7-16(23)11-14(17)12-29-21(32)33-19(27-29)13-3-5-15(6-4-13)22(24,25)26/h3-8,11,18H,9-10,12H2,1-2H3,(H,30,31)/p-1
InChIKeyJUVNCWCUVQIONB-UHFFFAOYSA-M
MW482.87 g/mol
LogP3.01
Rot. Bonds8

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

2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate (PubChem CID 152778698) has the molecular formula C22H20ClF3N3O4- and a molecular weight of 482.87 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate.

Molecular Properties

Compound Name2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate
PubChem CID152778698
Molecular FormulaC22H20ClF3N3O4-
Molecular Weight482.87 g/mol
Exact Mass482.11
IUPAC Name2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate
SMILESCN(C)CCC(C(=O)[O-])c1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O
InChIInChI=1S/C22H21ClF3N3O4/c1-28(2)10-9-18(20(30)31)17-8-7-16(23)11-14(17)12-29-21(32)33-19(27-29)13-3-5-15(6-4-13)22(24,25)26/h3-8,11,18H,9-10,12H2,1-2H3,(H,30,31)/p-1
InChIKeyJUVNCWCUVQIONB-UHFFFAOYSA-M
XLogP3.01
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.87
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid
CID 57202101
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
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-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
CID 70021937
[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-methoxyphenyl)methyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-one
CID 18779842
[(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
2-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 850624
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 18098618

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]phenyl]-4-(dimethylamino)butanoate?
The IUPAC name of 2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate (CID 152778698) is 2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate.
What is the SMILES notation for 2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate?
The canonical SMILES for 2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate is CN(C)CCC(C(=O)[O-])c1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O.
What is the InChIKey of 2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate?
The InChIKey is JUVNCWCUVQIONB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21ClF3N3O4/c1-28(2)10-9-18(20(30)31)17-8-7-16(23)11-14(17)12-29-21(32)33-19(27-29)13-3-5-15(6-4-13)22(24,25)26/h3-8,11,18H,9-10,12H2,1-2H3,(H,30,31)/p-1.
What are the key properties of 2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate?
2-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl]-4-(dimethylamino)butanoate has a molecular weight of 482.87 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 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]phenyl]-4-(dimethylamino)butanoate is sourced from PubChem (CID 152778698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).