1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl]thiourea

CAS: 852913-25-8

Formula: C29H28F6N4OS

SMILES: COC1=CC=C2N=CC=C([C@@H](NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)C2=C1

IUPAC: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl]thiourea

InChI: InChI=1S/C29H28F6N4OS/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)38-27(41)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h3-6,8,11-14,16-17,25-26H,1,7,9-10,15H2,2H3,(H2,37,38,41)/t16-,17+,25-,26+/m0/s1

Composition: C (58.58%), H (4.75%), F (19.17%), N (9.42%), O (2.69%), S (5.39%)

Molar Mass: 594.62

Atom Count: 69

Heavy Atom Count: 41

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	5
Exact Mass	594.18880169
Formal Charge	0
FSP3	0.38
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	IQMKPBFOEWWDIQ-ZRJNXXGPSA-N
Lipinski's Rule of Five
Molar Refractivity	150.86
Topological Polar Surface Area	49.42
Polarizability	56.81
Ring Count	5
Rotatable Bond Count	8

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