1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C144H136F18N12O12 — CID 167621507

IUPAC1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@H]1c1cccnc1.OC(COc1ccc(C(F)(F)F)cc1)CN1Cc2ccccc2C=C1c1cccnc1.OC(COc1ccc(C(F)(F)F)cc1)CN1Cc2ccccc2C[C@@H]1c1cccnc1.O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@H]1c1cccnc1.O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@@H]1c1cccnc1.O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@H]1c1cccnc1
InChIInChI=1S/5C24H23F3N2O2.C24H21F3N2O2/c4*25-24(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)20-7-9-22(10-8-20)31-16-21(30)15-29-14-19-5-2-1-4-17(19)12-23(29)18-6-3-11-28-13-18/h4*1-10,12,14,20,23,30H,11,13,15-16H2;1-11,13,21,23,30H,12,14-16H2;1-13,21,30H,14-16H2/t20?,23-;20-,23+;2*20-,23-;21?,23-;/m10101./s1
InChIKeyMMTBBBZABZWCBC-MDHLNEIESA-N
MW2568.71 g/mol
LogP27.44
Rot. Bonds36

About 1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 167621507) has the molecular formula C144H136F18N12O12 and a molecular weight of 2568.71 g/mol. Its IUPAC name is 1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID167621507
Molecular FormulaC144H136F18N12O12
Molecular Weight2568.71 g/mol
Exact Mass2567.01
IUPAC Name1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@H]1c1cccnc1.OC(COc1ccc(C(F)(F)F)cc1)CN1Cc2ccccc2C=C1c1cccnc1.OC(COc1ccc(C(F)(F)F)cc1)CN1Cc2ccccc2C[C@@H]1c1cccnc1.O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@H]1c1cccnc1.O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@@H]1c1cccnc1.O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@H]1c1cccnc1
InChIInChI=1S/5C24H23F3N2O2.C24H21F3N2O2/c4*25-24(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)20-7-9-22(10-8-20)31-16-21(30)15-29-14-19-5-2-1-4-17(19)12-23(29)18-6-3-11-28-13-18/h4*1-10,12,14,20,23,30H,11,13,15-16H2;1-11,13,21,23,30H,12,14-16H2;1-13,21,30H,14-16H2/t20?,23-;20-,23+;2*20-,23-;21?,23-;/m10101./s1
InChIKeyMMTBBBZABZWCBC-MDHLNEIESA-N
XLogP27.44
TPSA273.54 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002568.71
LogP ≤ 527.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 167621507) is 1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is OC(COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@H]1c1cccnc1.OC(COc1ccc(C(F)(F)F)cc1)CN1Cc2ccccc2C=C1c1cccnc1.OC(COc1ccc(C(F)(F)F)cc1)CN1Cc2ccccc2C[C@@H]1c1cccnc1.O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@H]1c1cccnc1.O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@@H]1c1cccnc1.O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCc2ccccc2[C@H]1c1cccnc1.
What is the InChIKey of 1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is MMTBBBZABZWCBC-MDHLNEIESA-N. The full InChI is InChI=1S/5C24H23F3N2O2.C24H21F3N2O2/c4*25-24(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)20-7-9-22(10-8-20)31-16-21(30)15-29-14-19-5-2-1-4-17(19)12-23(29)18-6-3-11-28-13-18/h4*1-10,12,14,20,23,30H,11,13,15-16H2;1-11,13,21,23,30H,12,14-16H2;1-13,21,30H,14-16H2/t20?,23-;20-,23+;2*20-,23-;21?,23-;/m10101./s1.
What are the key properties of 1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 2568.71 g/mol, XLogP of 27.44, 36 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2R)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;(2S)-1-[(1S)-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(3-pyridin-3-yl-1H-isoquinolin-2-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 167621507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).