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161364-79-0 | 1,3-Propanedione, 1-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-3-[2-[(2-methoxyphenoxy)methyl]-3-thiazolidinyl]-
CAS No: 161364-79-0 Catalog No: AG001SEL MDL No:
Product Description
Catalog Number:
AG001SEL
Chemical Name:
1,3-Propanedione, 1-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-3-[2-[(2-methoxyphenoxy)methyl]-3-thiazolidinyl]-
CAS Number:
161364-79-0
Molecular Formula:
C31H33F2N3O4S
Molecular Weight:
581.6732
IUPAC Name:
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propane-1,3-dione
InChI:
InChI=1S/C31H33F2N3O4S/c1-39-26-4-2-3-5-27(26)40-21-30-36(18-19-41-30)29(38)20-28(37)34-14-16-35(17-15-34)31(22-6-10-24(32)11-7-22)23-8-12-25(33)13-9-23/h2-13,30-31H,14-21H2,1H3
InChI Key:
DWNIUJLSEZPCRP-UHFFFAOYSA-N
SMILES:
COc1ccccc1OCC1SCCN1C(=O)CC(=O)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
Properties
Complexity:
825
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
581.216g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
581.679g/mol
Monoisotopic Mass:
581.216g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
87.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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