tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C43H49BrF6N4O6S2 — CID 160737003

IUPACtert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(Br)cc(OC(F)(F)F)c3)cs2)CC1.CC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(OC(F)(F)F)cc(C4CC4)c3)cs2)CC1
InChIInChI=1S/C23H27F3N2O3S.C20H22BrF3N2O3S/c1-22(2,3)31-21(29)28-8-6-15(7-9-28)20-27-19(13-32-20)17-10-16(14-4-5-14)11-18(12-17)30-23(24,25)26;1-19(2,3)29-18(27)26-6-4-12(5-7-26)17-25-16(11-30-17)13-8-14(21)10-15(9-13)28-20(22,23)24/h10-15H,4-9H2,1-3H3;8-12H,4-7H2,1-3H3
InChIKeyRVBWXUBFIGTRGC-UHFFFAOYSA-N
MW975.91 g/mol
LogP13.29
Rot. Bonds7

About tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 160737003) has the molecular formula C43H49BrF6N4O6S2 and a molecular weight of 975.91 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID160737003
Molecular FormulaC43H49BrF6N4O6S2
Molecular Weight975.91 g/mol
Exact Mass974.22
IUPAC Nametert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(Br)cc(OC(F)(F)F)c3)cs2)CC1.CC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(OC(F)(F)F)cc(C4CC4)c3)cs2)CC1
InChIInChI=1S/C23H27F3N2O3S.C20H22BrF3N2O3S/c1-22(2,3)31-21(29)28-8-6-15(7-9-28)20-27-19(13-32-20)17-10-16(14-4-5-14)11-18(12-17)30-23(24,25)26;1-19(2,3)29-18(27)26-6-4-12(5-7-26)17-25-16(11-30-17)13-8-14(21)10-15(9-13)28-20(22,23)24/h10-15H,4-9H2,1-3H3;8-12H,4-7H2,1-3H3
InChIKeyRVBWXUBFIGTRGC-UHFFFAOYSA-N
XLogP13.29
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.91
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66749987
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
2-bromo-1-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]ethanone;tert-butyl 4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 160681948
tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
CID 153383485
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
CID 165014736
tert-butyl 4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 164532426
tert-butyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 66509374
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955
tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 70375482
tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 86729666
tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate
CID 170459041

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 160737003) is tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(Br)cc(OC(F)(F)F)c3)cs2)CC1.CC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(OC(F)(F)F)cc(C4CC4)c3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is RVBWXUBFIGTRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3S.C20H22BrF3N2O3S/c1-22(2,3)31-21(29)28-8-6-15(7-9-28)20-27-19(13-32-20)17-10-16(14-4-5-14)11-18(12-17)30-23(24,25)26;1-19(2,3)29-18(27)26-6-4-12(5-7-26)17-25-16(11-30-17)13-8-14(21)10-15(9-13)28-20(22,23)24/h10-15H,4-9H2,1-3H3;8-12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 975.91 g/mol, XLogP of 13.29, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 160737003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).