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Home > Fluorides > 505048-81-7
505048-81-7 | 1-Azepan-1-yl-2-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-ethanone
CAS No: 505048-81-7 Catalog No: AG01EW8B MDL No:
Product Description
Catalog Number:
AG01EW8B
Chemical Name:
1-Azepan-1-yl-2-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-ethanone
CAS Number:
505048-81-7
Molecular Formula:
C20H22F3N3O2S
Molecular Weight:
425.4678
IUPAC Name:
1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
InChI:
InChI=1S/C20H22F3N3O2S/c1-28-15-8-6-14(7-9-15)16-12-17(20(21,22)23)25-19(24-16)29-13-18(27)26-10-4-2-3-5-11-26/h6-9,12H,2-5,10-11,13H2,1H3
InChI Key:
MDDPICNPXVXNGS-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1nc(SCC(=O)N2CCCCCC2)nc(c1)C(F)(F)F
Properties
Complexity:
522
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.138g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
425.47g/mol
Monoisotopic Mass:
425.138g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
80.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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