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LS-44627,(3,4'-Bipyridine)-3',5'-dicarboxylic acid, 1'

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摘 要:LS-44627,(3,4'-Bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-2-(trifluoromethyl)-,2-(4-(4-(diphenylmethyl)-1-piperazinyl)phenyl)ethyl methyl ester,116308-53-3, 5-[3-[4-[4-[di(phenyl)methyl]piperazin-1-y
[Synonyms]
LS-44627
(3,4'-Bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-2-(trifluoromethyl)-,2-(4-(4-(diphenylmethyl)-1-piperazinyl)phenyl)ethyl methyl ester
116308-53-3

[Structure]
LS-44627,(3,4'-Bipyridine)-3',5'-dicarboxylic acid, 1'

[ Properties Computed from Structure]
Molecular Weight710.78385 [g/mol]
Molecular FormulaC41H41F3N4O4
XLogP6.9
H-Bond Donor2
H-Bond Acceptor11
Rotatable Bond Count12
Tautomer Count3
Exact Mass710.30799
MonoIsotopic Mass710.30799
Topological Polar Surface Area95
Heavy Atom Count52
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-[3-[4-[4-[di(phenyl)methyl]piperazin-1-yl]phenyl]propoxycarbonyl]-2,
6-dimethyl-4-[2-(trifluoromethyl)pyridin-3-yl]-1,
4-dihydropyridine-3-carboxylic acid
Canonical SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=
CC=C5)C6=C(N=CC=C6)C(F)(F)F)C(=O)O
InChI: InChI=1/C41H41F3N4O4/c1-27-34(39(49)50)36(33-16-9-21-45-38(33)41(42,
43)44)35(28(2)46-27)40(51)52-26-10-11-29-17-19-32(20-18-29)47-22-24-48
(25-23-47)37(30-12-5-3-6-13-30)31-14-7-4-8-15-31/h3-9,12-21,36-37,46H,
10-11,22-26H2,1-2H3,(H,49,50)/f/h49H

 
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