2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate

C50H42Br2Cl2F12N6O8S4 — CID 159676445

IUPAC2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(CC(=O)N2CCC(c3nc(-c4cc(Br)c(C(F)(F)F)c(OC(F)(F)F)c4)c(Cl)s3)CC2)sc1C.Cc1sc(CC(=O)N2CCC(c3nc(-c4cc(Br)c(C(F)(F)F)c(OC(F)(F)F)c4)c(Cl)s3)CC2)nc1CC(=O)O
InChIInChI=1S/C26H23BrClF6N3O4S2.C24H19BrClF6N3O4S2/c1-3-40-20(39)10-16-12(2)42-18(35-16)11-19(38)37-6-4-13(5-7-37)24-36-22(23(28)43-24)14-8-15(27)21(25(29,30)31)17(9-14)41-26(32,33)34;1-10-14(8-18(37)38)33-16(40-10)9-17(36)35-4-2-11(3-5-35)22-34-20(21(26)41-22)12-6-13(25)19(23(27,28)29)15(7-12)39-24(30,31)32/h8-9,13H,3-7,10-11H2,1-2H3;6-7,11H,2-5,8-9H2,1H3,(H,37,38)
InChIKeyMUQQERRYMJSCCI-UHFFFAOYSA-N
MW1441.88 g/mol
LogP15.45
Rot. Bonds15

About 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate

2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate (PubChem CID 159676445) has the molecular formula C50H42Br2Cl2F12N6O8S4 and a molecular weight of 1441.88 g/mol. Its IUPAC name is 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate
PubChem CID159676445
Molecular FormulaC50H42Br2Cl2F12N6O8S4
Molecular Weight1441.88 g/mol
Exact Mass1437.95
IUPAC Name2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(CC(=O)N2CCC(c3nc(-c4cc(Br)c(C(F)(F)F)c(OC(F)(F)F)c4)c(Cl)s3)CC2)sc1C.Cc1sc(CC(=O)N2CCC(c3nc(-c4cc(Br)c(C(F)(F)F)c(OC(F)(F)F)c4)c(Cl)s3)CC2)nc1CC(=O)O
InChIInChI=1S/C26H23BrClF6N3O4S2.C24H19BrClF6N3O4S2/c1-3-40-20(39)10-16-12(2)42-18(35-16)11-19(38)37-6-4-13(5-7-37)24-36-22(23(28)43-24)14-8-15(27)21(25(29,30)31)17(9-14)41-26(32,33)34;1-10-14(8-18(37)38)33-16(40-10)9-17(36)35-4-2-11(3-5-35)22-34-20(21(26)41-22)12-6-13(25)19(23(27,28)29)15(7-12)39-24(30,31)32/h8-9,13H,3-7,10-11H2,1-2H3;6-7,11H,2-5,8-9H2,1H3,(H,37,38)
InChIKeyMUQQERRYMJSCCI-UHFFFAOYSA-N
XLogP15.45
TPSA174.24 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.88
LogP ≤ 515.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone
CID 173152937
2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane
CID 143478149
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate
CID 158526263
1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 4585111
2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid
CID 16747503
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate
CID 158266449
acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate
CID 143478226
tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
CID 161189313
2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde
CID 143478129
2-[6-methoxy-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134669973
1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 16747053
2-[6-iodo-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134679267

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate (CID 159676445) is 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1nc(CC(=O)N2CCC(c3nc(-c4cc(Br)c(C(F)(F)F)c(OC(F)(F)F)c4)c(Cl)s3)CC2)sc1C.Cc1sc(CC(=O)N2CCC(c3nc(-c4cc(Br)c(C(F)(F)F)c(OC(F)(F)F)c4)c(Cl)s3)CC2)nc1CC(=O)O.
What is the InChIKey of 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate?
The InChIKey is MUQQERRYMJSCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClF6N3O4S2.C24H19BrClF6N3O4S2/c1-3-40-20(39)10-16-12(2)42-18(35-16)11-19(38)37-6-4-13(5-7-37)24-36-22(23(28)43-24)14-8-15(27)21(25(29,30)31)17(9-14)41-26(32,33)34;1-10-14(8-18(37)38)33-16(40-10)9-17(36)35-4-2-11(3-5-35)22-34-20(21(26)41-22)12-6-13(25)19(23(27,28)29)15(7-12)39-24(30,31)32/h8-9,13H,3-7,10-11H2,1-2H3;6-7,11H,2-5,8-9H2,1H3,(H,37,38).
What are the key properties of 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate?
2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate has a molecular weight of 1441.88 g/mol, XLogP of 15.45, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 159676445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).