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Home > Fluorides > 505048-97-5
505048-97-5 | 1-(4-Benzyl-piperazin-1-yl)-2-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-ethanone
CAS No: 505048-97-5 Catalog No: AG01EW8C MDL No:
Product Description
Catalog Number:
AG01EW8C
Chemical Name:
1-(4-Benzyl-piperazin-1-yl)-2-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-ethanone
CAS Number:
505048-97-5
Molecular Formula:
C25H25F3N4O2S
Molecular Weight:
502.5518
IUPAC Name:
1-(4-benzylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
InChI:
InChI=1S/C25H25F3N4O2S/c1-34-20-9-7-19(8-10-20)21-15-22(25(26,27)28)30-24(29-21)35-17-23(33)32-13-11-31(12-14-32)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16-17H2,1H3
InChI Key:
UAOMXZNGGWKOPB-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1nc(SCC(=O)N2CCN(CC2)Cc2ccccc2)nc(c1)C(F)(F)F
Properties
Complexity:
664
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
502.165g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
502.556g/mol
Monoisotopic Mass:
502.165g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
83.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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