2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone

C207H223ClF21N33O7 — CID 160589191

IUPAC2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
SMILESCC1CN(c2cccnc2)Cc2cc(C(=O)Cc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CCN(C)CC4)c(Cl)c(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21.CN1CCN(Cc2cc(CC(=O)c3ccc4c(c3)CN(c3cccnc3)CC4)cc(C(F)(F)F)c2)CC1.CN1CCN(Cc2cc(CC(=O)c3ccc4c(c3)CN(c3cnc5ccccc5c3)CC4)cc(C(F)(F)F)c2)CC1.CN1CCN(Cc2cc(CC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4(C)C)cc(C(F)(F)F)c2)CC1.CN1CCN(Cc2cc(CC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H33F3N4O.C30H34F3N5O.C30H33F3N4O.C29H31ClF3N5O.C29H31F3N4O.C28H31F3N6O.C28H30F3N5O/c1-38-10-12-39(13-11-38)21-24-14-23(15-29(16-24)33(34,35)36)17-32(41)27-7-6-25-8-9-40(22-28(25)18-27)30-19-26-4-2-3-5-31(26)37-20-30;1-29(2)19-38(26-15-34-20-35-16-26)18-24-14-23(4-5-27(24)29)28(39)13-21-10-22(12-25(11-21)30(31,32)33)17-37-8-6-36(3)7-9-37;1-21-18-37(27-4-3-7-34-17-27)20-25-16-24(5-6-28(21)25)29(38)15-22-12-23(14-26(13-22)30(31,32)33)19-36-10-8-35(2)9-11-36;1-19-15-38(24-13-34-18-35-14-24)17-22-12-21(3-4-25(19)22)27(39)11-20-9-23(16-37-7-5-36(2)6-8-37)28(30)26(10-20)29(31,32)33;1-34-9-11-35(12-10-34)19-22-13-21(14-26(15-22)29(30,31)32)16-28(37)24-5-4-23-6-8-36(20-25(23)17-24)27-3-2-7-33-18-27;1-19-15-37(25-13-32-18-33-14-25)17-22-12-24(3-4-26(19)22)34-27(38)21-9-20(10-23(11-21)28(29,30)31)16-36-7-5-35(2)6-8-36;1-34-6-8-35(9-7-34)17-21-10-20(11-25(12-21)28(29,30)31)13-27(37)23-3-2-22-4-5-36(18-24(22)14-23)26-15-32-19-33-16-26/h2-7,14-16,18-20H,8-13,17,21-22H2,1H3;4-5,10-12,14-16,20H,6-9,13,17-19H2,1-3H3;3-7,12-14,16-17,21H,8-11,15,18-20H2,1-2H3;3-4,9-10,12-14,18-19H,5-8,11,15-17H2,1-2H3;2-5,7,13-15,17-18H,6,8-12,16,19-20H2,1H3;3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38);2-3,10-12,14-16,19H,4-9,13,17-18H2,1H3
InChIKeyRCUAEMMUNOOYKV-UHFFFAOYSA-N
MW3719.70 g/mol
LogP35.48
Rot. Bonds41

About 2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone

2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone (PubChem CID 160589191) has the molecular formula C207H223ClF21N33O7 and a molecular weight of 3719.70 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
PubChem CID160589191
Molecular FormulaC207H223ClF21N33O7
Molecular Weight3719.70 g/mol
Exact Mass3716.75
IUPAC Name2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
SMILESCC1CN(c2cccnc2)Cc2cc(C(=O)Cc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CCN(C)CC4)c(Cl)c(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21.CN1CCN(Cc2cc(CC(=O)c3ccc4c(c3)CN(c3cccnc3)CC4)cc(C(F)(F)F)c2)CC1.CN1CCN(Cc2cc(CC(=O)c3ccc4c(c3)CN(c3cnc5ccccc5c3)CC4)cc(C(F)(F)F)c2)CC1.CN1CCN(Cc2cc(CC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4(C)C)cc(C(F)(F)F)c2)CC1.CN1CCN(Cc2cc(CC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H33F3N4O.C30H34F3N5O.C30H33F3N4O.C29H31ClF3N5O.C29H31F3N4O.C28H31F3N6O.C28H30F3N5O/c1-38-10-12-39(13-11-38)21-24-14-23(15-29(16-24)33(34,35)36)17-32(41)27-7-6-25-8-9-40(22-28(25)18-27)30-19-26-4-2-3-5-31(26)37-20-30;1-29(2)19-38(26-15-34-20-35-16-26)18-24-14-23(4-5-27(24)29)28(39)13-21-10-22(12-25(11-21)30(31,32)33)17-37-8-6-36(3)7-9-37;1-21-18-37(27-4-3-7-34-17-27)20-25-16-24(5-6-28(21)25)29(38)15-22-12-23(14-26(13-22)30(31,32)33)19-36-10-8-35(2)9-11-36;1-19-15-38(24-13-34-18-35-14-24)17-22-12-21(3-4-25(19)22)27(39)11-20-9-23(16-37-7-5-36(2)6-8-37)28(30)26(10-20)29(31,32)33;1-34-9-11-35(12-10-34)19-22-13-21(14-26(15-22)29(30,31)32)16-28(37)24-5-4-23-6-8-36(20-25(23)17-24)27-3-2-7-33-18-27;1-19-15-37(25-13-32-18-33-14-25)17-22-12-24(3-4-26(19)22)34-27(38)21-9-20(10-23(11-21)28(29,30)31)16-36-7-5-35(2)6-8-36;1-34-6-8-35(9-7-34)17-21-10-20(11-25(12-21)28(29,30)31)13-27(37)23-3-2-22-4-5-36(18-24(22)14-23)26-15-32-19-33-16-26/h2-7,14-16,18-20H,8-13,17,21-22H2,1H3;4-5,10-12,14-16,20H,6-9,13,17-19H2,1-3H3;3-7,12-14,16-17,21H,8-11,15,18-20H2,1-2H3;3-4,9-10,12-14,18-19H,5-8,11,15-17H2,1-2H3;2-5,7,13-15,17-18H,6,8-12,16,19-20H2,1H3;3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38);2-3,10-12,14-16,19H,4-9,13,17-18H2,1H3
InChIKeyRCUAEMMUNOOYKV-UHFFFAOYSA-N
XLogP35.48
TPSA341.35 Ų
H-Bond Donors1
H-Bond Acceptors39
Rotatable Bonds41
Heavy Atoms269
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003719.70
LogP ≤ 535.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1039

Analyze 2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
The IUPAC name of 2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone (CID 160589191) is 2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone.
What is the SMILES notation for 2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
The canonical SMILES for 2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone is CC1CN(c2cccnc2)Cc2cc(C(=O)Cc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CCN(C)CC4)c(Cl)c(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21.CN1CCN(Cc2cc(CC(=O)c3ccc4c(c3)CN(c3cccnc3)CC4)cc(C(F)(F)F)c2)CC1.CN1CCN(Cc2cc(CC(=O)c3ccc4c(c3)CN(c3cnc5ccccc5c3)CC4)cc(C(F)(F)F)c2)CC1.CN1CCN(Cc2cc(CC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4(C)C)cc(C(F)(F)F)c2)CC1.CN1CCN(Cc2cc(CC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
The InChIKey is RCUAEMMUNOOYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O.C30H34F3N5O.C30H33F3N4O.C29H31ClF3N5O.C29H31F3N4O.C28H31F3N6O.C28H30F3N5O/c1-38-10-12-39(13-11-38)21-24-14-23(15-29(16-24)33(34,35)36)17-32(41)27-7-6-25-8-9-40(22-28(25)18-27)30-19-26-4-2-3-5-31(26)37-20-30;1-29(2)19-38(26-15-34-20-35-16-26)18-24-14-23(4-5-27(24)29)28(39)13-21-10-22(12-25(11-21)30(31,32)33)17-37-8-6-36(3)7-9-37;1-21-18-37(27-4-3-7-34-17-27)20-25-16-24(5-6-28(21)25)29(38)15-22-12-23(14-26(13-22)30(31,32)33)19-36-10-8-35(2)9-11-36;1-19-15-38(24-13-34-18-35-14-24)17-22-12-21(3-4-25(19)22)27(39)11-20-9-23(16-37-7-5-36(2)6-8-37)28(30)26(10-20)29(31,32)33;1-34-9-11-35(12-10-34)19-22-13-21(14-26(15-22)29(30,31)32)16-28(37)24-5-4-23-6-8-36(20-25(23)17-24)27-3-2-7-33-18-27;1-19-15-37(25-13-32-18-33-14-25)17-22-12-24(3-4-26(19)22)34-27(38)21-9-20(10-23(11-21)28(29,30)31)16-36-7-5-35(2)6-8-36;1-34-6-8-35(9-7-34)17-21-10-20(11-25(12-21)28(29,30)31)13-27(37)23-3-2-22-4-5-36(18-24(22)14-23)26-15-32-19-33-16-26/h2-7,14-16,18-20H,8-13,17,21-22H2,1H3;4-5,10-12,14-16,20H,6-9,13,17-19H2,1-3H3;3-7,12-14,16-17,21H,8-11,15,18-20H2,1-2H3;3-4,9-10,12-14,18-19H,5-8,11,15-17H2,1-2H3;2-5,7,13-15,17-18H,6,8-12,16,19-20H2,1H3;3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38);2-3,10-12,14-16,19H,4-9,13,17-18H2,1H3.
What are the key properties of 2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone has a molecular weight of 3719.70 g/mol, XLogP of 35.48, 41 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;1-(4,4-dimethyl-2-pyrimidin-5-yl-1,3-dihydroisoquinolin-7-yl)-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanone;3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(2-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone is sourced from PubChem (CID 160589191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).