ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate

C49H51Cl2F6N5O7S — CID 87954839

IUPACethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(Cc2nc(-c3ccc(C(F)(F)F)cc3)cs2)NC)cc1Cl.CCOC(=O)C(C)(C)Oc1ccc(C(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)NC)cc1Cl
InChIInChI=1S/C25H26ClF3N2O3S.C24H25ClF3N3O4/c1-5-33-23(32)24(2,3)34-21-11-8-16(12-18(21)26)19(30-4)13-22-31-20(14-35-22)15-6-9-17(10-7-15)25(27,28)29;1-5-33-22(32)23(2,3)34-19-11-8-15(12-17(19)25)18(29-4)13-20-30-21(31-35-20)14-6-9-16(10-7-14)24(26,27)28/h6-12,14,19,30H,5,13H2,1-4H3;6-12,18,29H,5,13H2,1-4H3
InChIKeyDUMUKNIZUDIILB-UHFFFAOYSA-N
MW1038.94 g/mol
LogP12.34
Rot. Bonds18

About ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate

ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 87954839) has the molecular formula C49H51Cl2F6N5O7S and a molecular weight of 1038.94 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate
PubChem CID87954839
Molecular FormulaC49H51Cl2F6N5O7S
Molecular Weight1038.94 g/mol
Exact Mass1037.28
IUPAC Nameethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(Cc2nc(-c3ccc(C(F)(F)F)cc3)cs2)NC)cc1Cl.CCOC(=O)C(C)(C)Oc1ccc(C(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)NC)cc1Cl
InChIInChI=1S/C25H26ClF3N2O3S.C24H25ClF3N3O4/c1-5-33-23(32)24(2,3)34-21-11-8-16(12-18(21)26)19(30-4)13-22-31-20(14-35-22)15-6-9-17(10-7-15)25(27,28)29;1-5-33-22(32)23(2,3)34-19-11-8-15(12-17(19)25)18(29-4)13-20-30-21(31-35-20)14-6-9-16(10-7-14)24(26,27)28/h6-12,14,19,30H,5,13H2,1-4H3;6-12,18,29H,5,13H2,1-4H3
InChIKeyDUMUKNIZUDIILB-UHFFFAOYSA-N
XLogP12.34
TPSA146.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.94
LogP ≤ 512.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate (CID 87954839) is ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(C(Cc2nc(-c3ccc(C(F)(F)F)cc3)cs2)NC)cc1Cl.CCOC(=O)C(C)(C)Oc1ccc(C(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)NC)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate?
The InChIKey is DUMUKNIZUDIILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O3S.C24H25ClF3N3O4/c1-5-33-23(32)24(2,3)34-21-11-8-16(12-18(21)26)19(30-4)13-22-31-20(14-35-22)15-6-9-17(10-7-15)25(27,28)29;1-5-33-22(32)23(2,3)34-19-11-8-15(12-17(19)25)18(29-4)13-20-30-21(31-35-20)14-6-9-16(10-7-14)24(26,27)28/h6-12,14,19,30H,5,13H2,1-4H3;6-12,18,29H,5,13H2,1-4H3.
What are the key properties of ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate?
ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 1038.94 g/mol, XLogP of 12.34, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 87954839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).