[4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C190H231F21N36O15 — CID 159652627

IUPAC[4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCO[C@@H]1COCC[C@@H]1N(C)C1CCN(C(=O)c2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.CO[C@H]1COCC[C@H]1N(C)C1CCN(C(=O)c2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.Cc1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N(C)C)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N3CCC(c4cccc(C(=O)O)c4)CC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N3CCCCC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N3CCOCC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C33H36F3N5O3.2C28H36F3N5O3.C27H33F3N6O2.C26H32F3N5O.C25H30F3N5O2.C23H28F3N5O/c1-21-29(37-20-38-30(21)41-14-9-22-5-6-27(33(34,35)36)18-26(22)19-41)31(42)40-15-10-28(11-16-40)39-12-7-23(8-13-39)24-3-2-4-25(17-24)32(43)44;2*1-18-25(27(37)35-11-7-22(8-12-35)34(2)23-9-13-39-16-24(23)38-3)32-17-33-26(18)36-10-6-19-4-5-21(28(29,30)31)14-20(19)15-36;1-18-22(24(37)34-13-8-26(9-14-34,25(31)38)36-10-3-2-4-11-36)32-17-33-23(18)35-12-7-19-5-6-21(27(28,29)30)15-20(19)16-35;1-18-23(25(35)33-13-8-22(9-14-33)32-10-3-2-4-11-32)30-17-31-24(18)34-12-7-19-5-6-21(26(27,28)29)15-20(19)16-34;1-17-22(24(34)32-8-5-21(6-9-32)31-10-12-35-13-11-31)29-16-30-23(17)33-7-4-18-2-3-20(25(26,27)28)14-19(18)15-33;1-15-20(22(32)30-10-7-19(8-11-30)29(2)3)27-14-28-21(15)31-9-6-16-4-5-18(23(24,25)26)12-17(16)13-31/h2-6,17-18,20,23,28H,7-16,19H2,1H3,(H,43,44);2*4-5,14,17,22-24H,6-13,15-16H2,1-3H3;5-6,15,17H,2-4,7-14,16H2,1H3,(H2,31,38);5-6,15,17,22H,2-4,7-14,16H2,1H3;2-3,14,16,21H,4-13,15H2,1H3;4-5,12,14,19H,6-11,13H2,1-3H3/t;2*23-,24+;;;;/m.10..../s1
InChIKeyMRTOXYUQZTWHRR-YASNNDCRSA-N
MW3658.13 g/mol
LogP27.57
Rot. Bonds28

About [4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 159652627) has the molecular formula C190H231F21N36O15 and a molecular weight of 3658.13 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID159652627
Molecular FormulaC190H231F21N36O15
Molecular Weight3658.13 g/mol
Exact Mass3655.81
IUPAC Name[4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCO[C@@H]1COCC[C@@H]1N(C)C1CCN(C(=O)c2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.CO[C@H]1COCC[C@H]1N(C)C1CCN(C(=O)c2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.Cc1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N(C)C)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N3CCC(c4cccc(C(=O)O)c4)CC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N3CCCCC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N3CCOCC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C33H36F3N5O3.2C28H36F3N5O3.C27H33F3N6O2.C26H32F3N5O.C25H30F3N5O2.C23H28F3N5O/c1-21-29(37-20-38-30(21)41-14-9-22-5-6-27(33(34,35)36)18-26(22)19-41)31(42)40-15-10-28(11-16-40)39-12-7-23(8-13-39)24-3-2-4-25(17-24)32(43)44;2*1-18-25(27(37)35-11-7-22(8-12-35)34(2)23-9-13-39-16-24(23)38-3)32-17-33-26(18)36-10-6-19-4-5-21(28(29,30)31)14-20(19)15-36;1-18-22(24(37)34-13-8-26(9-14-34,25(31)38)36-10-3-2-4-11-36)32-17-33-23(18)35-12-7-19-5-6-21(27(28,29)30)15-20(19)16-35;1-18-23(25(35)33-13-8-22(9-14-33)32-10-3-2-4-11-32)30-17-31-24(18)34-12-7-19-5-6-21(26(27,28)29)15-20(19)16-34;1-17-22(24(34)32-8-5-21(6-9-32)31-10-12-35-13-11-31)29-16-30-23(17)33-7-4-18-2-3-20(25(26,27)28)14-19(18)15-33;1-15-20(22(32)30-10-7-19(8-11-30)29(2)3)27-14-28-21(15)31-9-6-16-4-5-18(23(24,25)26)12-17(16)13-31/h2-6,17-18,20,23,28H,7-16,19H2,1H3,(H,43,44);2*4-5,14,17,22-24H,6-13,15-16H2,1-3H3;5-6,15,17H,2-4,7-14,16H2,1H3,(H2,31,38);5-6,15,17,22H,2-4,7-14,16H2,1H3;2-3,14,16,21H,4-13,15H2,1H3;4-5,12,14,19H,6-11,13H2,1-3H3/t;2*23-,24+;;;;/m.10..../s1
InChIKeyMRTOXYUQZTWHRR-YASNNDCRSA-N
XLogP27.57
TPSA494.53 Ų
H-Bond Donors2
H-Bond Acceptors42
Rotatable Bonds28
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003658.13
LogP ≤ 527.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1042

Analyze [4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 159652627) is [4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is CO[C@@H]1COCC[C@@H]1N(C)C1CCN(C(=O)c2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.CO[C@H]1COCC[C@H]1N(C)C1CCN(C(=O)c2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.Cc1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N(C)C)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N3CCC(c4cccc(C(=O)O)c4)CC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N3CCCCC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N3CCOCC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of [4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is MRTOXYUQZTWHRR-YASNNDCRSA-N. The full InChI is InChI=1S/C33H36F3N5O3.2C28H36F3N5O3.C27H33F3N6O2.C26H32F3N5O.C25H30F3N5O2.C23H28F3N5O/c1-21-29(37-20-38-30(21)41-14-9-22-5-6-27(33(34,35)36)18-26(22)19-41)31(42)40-15-10-28(11-16-40)39-12-7-23(8-13-39)24-3-2-4-25(17-24)32(43)44;2*1-18-25(27(37)35-11-7-22(8-12-35)34(2)23-9-13-39-16-24(23)38-3)32-17-33-26(18)36-10-6-19-4-5-21(28(29,30)31)14-20(19)15-36;1-18-22(24(37)34-13-8-26(9-14-34,25(31)38)36-10-3-2-4-11-36)32-17-33-23(18)35-12-7-19-5-6-21(27(28,29)30)15-20(19)16-35;1-18-23(25(35)33-13-8-22(9-14-33)32-10-3-2-4-11-32)30-17-31-24(18)34-12-7-19-5-6-21(26(27,28)29)15-20(19)16-34;1-17-22(24(34)32-8-5-21(6-9-32)31-10-12-35-13-11-31)29-16-30-23(17)33-7-4-18-2-3-20(25(26,27)28)14-19(18)15-33;1-15-20(22(32)30-10-7-19(8-11-30)29(2)3)27-14-28-21(15)31-9-6-16-4-5-18(23(24,25)26)12-17(16)13-31/h2-6,17-18,20,23,28H,7-16,19H2,1H3,(H,43,44);2*4-5,14,17,22-24H,6-13,15-16H2,1-3H3;5-6,15,17H,2-4,7-14,16H2,1H3,(H2,31,38);5-6,15,17,22H,2-4,7-14,16H2,1H3;2-3,14,16,21H,4-13,15H2,1H3;4-5,12,14,19H,6-11,13H2,1-3H3/t;2*23-,24+;;;;/m.10..../s1.
What are the key properties of [4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 3658.13 g/mol, XLogP of 27.57, 28 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;3-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]benzoic acid;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 159652627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).