2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate

C28H28BrF6N3O4S — CID 158026060

IUPAC2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ncc(C(=O)c2ccccc2C(F)(F)F)s1.O=C(CBr)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H22F3N3O3S.C9H6BrF3O/c1-18(2,3)28-17(27)24-10-6-9-23-16-25-11-14(29-16)15(26)12-7-4-5-8-13(12)19(20,21)22;10-5-8(14)6-3-1-2-4-7(6)9(11,12)13/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,23,25)(H,24,27);1-4H,5H2
InChIKeyFGPSIVAPHJSKCG-UHFFFAOYSA-N
MW696.51 g/mol
LogP8.00
Rot. Bonds9

About 2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate

2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate (PubChem CID 158026060) has the molecular formula C28H28BrF6N3O4S and a molecular weight of 696.51 g/mol. Its IUPAC name is 2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate.

Molecular Properties

Compound Name2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate
PubChem CID158026060
Molecular FormulaC28H28BrF6N3O4S
Molecular Weight696.51 g/mol
Exact Mass695.09
IUPAC Name2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ncc(C(=O)c2ccccc2C(F)(F)F)s1.O=C(CBr)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H22F3N3O3S.C9H6BrF3O/c1-18(2,3)28-17(27)24-10-6-9-23-16-25-11-14(29-16)15(26)12-7-4-5-8-13(12)19(20,21)22;10-5-8(14)6-3-1-2-4-7(6)9(11,12)13/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,23,25)(H,24,27);1-4H,5H2
InChIKeyFGPSIVAPHJSKCG-UHFFFAOYSA-N
XLogP8.00
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.51
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-oxo-3-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]propyl]carbamate
CID 108921622
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid
CID 87648198
tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
CID 118106608
tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate
CID 108918760
N-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]cyclohexanecarboxamide
CID 91127252
[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
CID 23442548
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
CID 103821664
1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea
CID 23442749
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate?
The IUPAC name of 2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate (CID 158026060) is 2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate.
What is the SMILES notation for 2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate?
The canonical SMILES for 2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ncc(C(=O)c2ccccc2C(F)(F)F)s1.O=C(CBr)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate?
The InChIKey is FGPSIVAPHJSKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3S.C9H6BrF3O/c1-18(2,3)28-17(27)24-10-6-9-23-16-25-11-14(29-16)15(26)12-7-4-5-8-13(12)19(20,21)22;10-5-8(14)6-3-1-2-4-7(6)9(11,12)13/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,23,25)(H,24,27);1-4H,5H2.
What are the key properties of 2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate?
2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate has a molecular weight of 696.51 g/mol, XLogP of 8.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate is sourced from PubChem (CID 158026060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).