1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C138H134F18N12O9S3 — CID 167624870

About 1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 167624870) has the molecular formula C138H134F18N12O9S3 and a molecular weight of 2545.85 g/mol. Its IUPAC name is 1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
• PubChem CID: 167624870
• Molecular Formula: C138H134F18N12O9S3
• Molecular Weight: 2545.85 g/mol
• Exact Mass: 2543.95
• IUPAC Name: 1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
• SMILES: Cc1ccccc1CN(Cc1cncs1)CC(O)COc1ccc(C(F)(F)F)cc1.FC(F)(F)c1ccc(OCCCN2CCc3ccccc3C2c2cccnc2)cc1.OC(COc1ccc(C(F)(F)F)cc1)CN1Cc2ccccc2CC1c1cncs1.[2H]C1(c2cccnc2)c2ccccc2CCN1CC(O)COc1ccc(C(F)(F)F)cc1.[2H]C1(c2cccnc2)c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1.[2H]C1(c2cncs2)c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H23F3N2O2.2C24H23F3N2O.C22H21F3N2O2S.C22H23F3N2O2S.C22H21F3N2OS/c25-24(26,27)19-7-9-21(10-8-19)31-16-20(30)15-29-13-11-17-4-1-2-6-22(17)23(29)18-5-3-12-28-14-18;2*25-24(26,27)20-8-10-21(11-9-20)30-16-4-14-29-15-12-18-5-1-2-7-22(18)23(29)19-6-3-13-28-17-19;23-22(24,25)17-5-7-19(8-6-17)29-13-18(28)12-27-11-16-4-2-1-3-15(16)9-20(27)21-10-26-14-30-21;1-16-4-2-3-5-17(16)11-27(13-21-10-26-15-30-21)12-19(28)14-29-20-8-6-18(7-9-20)22(23,24)25;23-22(24,25)17-6-8-18(9-7-17)28-13-3-11-27-12-10-16-4-1-2-5-19(16)21(27)20-14-26-15-29-20/h1-10,12,14,20,23,30H,11,13,15-16H2;2*1-3,5-11,13,17,23H,4,12,14-16H2;1-8,10,14,18,20,28H,9,11-13H2;2-10,15,19,28H,11-14H2,1H3;1-2,4-9,14-15,21H,3,10-13H2/i2*23D;;;;21D
• InChIKey: MYPRYMHUJKIHRL-KFCMLXHWSA-N
• XLogP: 30.71
• TPSA: 212.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2545.85
LogP ≤ 5	30.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?

The IUPAC name of 1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 167624870) is 1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

What is the SMILES notation for 1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?

The canonical SMILES for 1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is Cc1ccccc1CN(Cc1cncs1)CC(O)COc1ccc(C(F)(F)F)cc1.FC(F)(F)c1ccc(OCCCN2CCc3ccccc3C2c2cccnc2)cc1.OC(COc1ccc(C(F)(F)F)cc1)CN1Cc2ccccc2CC1c1cncs1.[2H]C1(c2cccnc2)c2ccccc2CCN1CC(O)COc1ccc(C(F)(F)F)cc1.[2H]C1(c2cccnc2)c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1.[2H]C1(c2cncs2)c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?

The InChIKey is MYPRYMHUJKIHRL-KFCMLXHWSA-N. The full InChI is InChI=1S/C24H23F3N2O2.2C24H23F3N2O.C22H21F3N2O2S.C22H23F3N2O2S.C22H21F3N2OS/c25-24(26,27)19-7-9-21(10-8-19)31-16-20(30)15-29-13-11-17-4-1-2-6-22(17)23(29)18-5-3-12-28-14-18;2*25-24(26,27)20-8-10-21(11-9-20)30-16-4-14-29-15-12-18-5-1-2-7-22(18)23(29)19-6-3-13-28-17-19;23-22(24,25)17-5-7-19(8-6-17)29-13-18(28)12-27-11-16-4-2-1-3-15(16)9-20(27)21-10-26-14-30-21;1-16-4-2-3-5-17(16)11-27(13-21-10-26-15-30-21)12-19(28)14-29-20-8-6-18(7-9-20)22(23,24)25;23-22(24,25)17-6-8-18(9-7-17)28-13-3-11-27-12-10-16-4-1-2-5-19(16)21(27)20-14-26-15-29-20/h1-10,12,14,20,23,30H,11,13,15-16H2;2*1-3,5-11,13,17,23H,4,12,14-16H2;1-8,10,14,18,20,28H,9,11-13H2;2-10,15,19,28H,11-14H2,1H3;1-2,4-9,14-15,21H,3,10-13H2/i2*23D;;;;21D.

What are the key properties of 1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?

1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 2545.85 g/mol, XLogP of 30.71, 39 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-deuterio-1-pyridin-3-yl-3,4-dihydroisoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;5-[1-deuterio-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-yl]-1,3-thiazole;1-[(2-methylphenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;1-[3-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 167624870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).