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206193-17-1 | Propanamide, 3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-, (2R)-
CAS No: 206193-17-1 Catalog No: AG002AKS MDL No:
Product Description
Catalog Number:
AG002AKS
Chemical Name:
Propanamide, 3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-, (2R)-
CAS Number:
206193-17-1
Molecular Formula:
C12H10BrF3N2O2
Molecular Weight:
351.1192
IUPAC Name:
(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
InChI:
InChI=1S/C12H10BrF3N2O2/c1-11(20,6-13)10(19)18-8-3-2-7(5-17)9(4-8)12(14,15)16/h2-4,20H,6H2,1H3,(H,18,19)/t11-/m0/s1
InChI Key:
JSZFXNCCDXABCT-NSHDSACASA-N
SMILES:
BrC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)C#N)(O)C
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
349.988g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
351.123g/mol
Monoisotopic Mass:
349.988g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
73.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Three-dimensional structure-activity relationships of nonsteroidal ligands in complex with androgen receptor ligand-binding domain. | Journal of medicinal chemistry 20050224 |
| A ligand-based approach to identify quantitative structure-activity relationships for the androgen receptor. | Journal of medicinal chemistry 20040715 |
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