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N-{[4-(ethanesulfonyl)phenyl]methyl}-2'-[4-(trifluoromethyl)phenyl]-1',3'-dihydrospiro[cyclopropane-1,4'-isoquinoline]-7'-carboxamide

N-{[4-(ethanesulfonyl)phenyl]methyl}-2'-[4-(trifluoromethyl)phenyl]-1',3'-dihydrospiro[cyclopropane-1,4'-isoquinoline]-7'-carboxamide

CAS: 2252415-29-3

Formula: C28H27F3N2O3S

SMILES: CCS(=O)(=O)C1=CC=C(CNC(=O)C2=CC=C3C(CN(CC33CC3)C3=CC=C(C=C3)C(F)(F)F)=C2)C=C1

IUPAC: N-{[4-(ethanesulfonyl)phenyl]methyl}-2'-[4-(trifluoromethyl)phenyl]-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]-7'-carboxamide

InChI: InChI=1S/C28H27F3N2O3S/c1-2-37(35,36)24-10-3-19(4-11-24)16-32-26(34)20-5-12-25-21(15-20)17-33(18-27(25)13-14-27)23-8-6-22(7-9-23)28(29,30)31/h3-12,15H,2,13-14,16-18H2,1H3,(H,32,34)

Composition: C (63.62%), H (5.15%), F (10.78%), N (5.30%), O (9.08%), S (6.07%)

Molar Mass: 528.59

Atom Count: 64

Heavy Atom Count: 37

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 528.1694484
Formal Charge 0
FSP3 0.32
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey MAGSTQQTJMZWOI-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 138.71
Topological Polar Surface Area 66.48
Polarizability 51.82
Ring Count 5
Rotatable Bond Count 7

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Purity LeadTime CAS PacketSize UnitPrice
96% <2 Days 2252415-29-3 $227.70-$2,162.00$227.70$342.70$572.70$1,147.70$2,162.00
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