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

C33H41BrF6N6O3S — CID 160681948

IUPAC2-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
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(C(F)(F)F)nc(C(C)(C)C)n3)cs2)CC1.CC(C)(C)c1nc(C(=O)CBr)cc(C(F)(F)F)n1
InChIInChI=1S/C22H29F3N4O2S.C11H12BrF3N2O/c1-20(2,3)18-27-14(11-16(28-18)22(23,24)25)15-12-32-17(26-15)13-7-9-29(10-8-13)19(30)31-21(4,5)6;1-10(2,3)9-16-6(7(18)5-12)4-8(17-9)11(13,14)15/h11-13H,7-10H2,1-6H3;4H,5H2,1-3H3
InChIKeyROGLPVBAOFBZJG-UHFFFAOYSA-N
MW795.69 g/mol
LogP9.40
Rot. Bonds4

About 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

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 (PubChem CID 160681948) has the molecular formula C33H41BrF6N6O3S and a molecular weight of 795.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160681948
Molecular FormulaC33H41BrF6N6O3S
Molecular Weight795.69 g/mol
Exact Mass794.20
IUPAC Name2-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
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(C(F)(F)F)nc(C(C)(C)C)n3)cs2)CC1.CC(C)(C)c1nc(C(=O)CBr)cc(C(F)(F)F)n1
InChIInChI=1S/C22H29F3N4O2S.C11H12BrF3N2O/c1-20(2,3)18-27-14(11-16(28-18)22(23,24)25)15-12-32-17(26-15)13-7-9-29(10-8-13)19(30)31-21(4,5)6;1-10(2,3)9-16-6(7(18)5-12)4-8(17-9)11(13,14)15/h11-13H,7-10H2,1-6H3;4H,5H2,1-3H3
InChIKeyROGLPVBAOFBZJG-UHFFFAOYSA-N
XLogP9.40
TPSA111.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.69
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

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
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-[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
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-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 23963991
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 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
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-[4-[(4-ethoxycarbonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25026904
tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(C(F)(F)F)nc(C(C)(C)C)n3)cs2)CC1.CC(C)(C)c1nc(C(=O)CBr)cc(C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is ROGLPVBAOFBZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2S.C11H12BrF3N2O/c1-20(2,3)18-27-14(11-16(28-18)22(23,24)25)15-12-32-17(26-15)13-7-9-29(10-8-13)19(30)31-21(4,5)6;1-10(2,3)9-16-6(7(18)5-12)4-8(17-9)11(13,14)15/h11-13H,7-10H2,1-6H3;4H,5H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 795.69 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160681948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).