1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol

C24H25F3N2O3 — CID 21198118

IUPAC1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol
SMILESOC(CCOc1ccc(C(F)(F)F)cc1)N1CCC(O)(c2cncc3ccccc23)CC1
InChIInChI=1S/C24H25F3N2O3/c25-24(26,27)18-5-7-19(8-6-18)32-14-9-22(30)29-12-10-23(31,11-13-29)21-16-28-15-17-3-1-2-4-20(17)21/h1-8,15-16,22,30-31H,9-14H2
InChIKeyHSNRUGIVUAEFPO-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.32
Rot. Bonds6

About 1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol

1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol (PubChem CID 21198118) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol
PubChem CID21198118
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol
SMILESOC(CCOc1ccc(C(F)(F)F)cc1)N1CCC(O)(c2cncc3ccccc23)CC1
InChIInChI=1S/C24H25F3N2O3/c25-24(26,27)18-5-7-19(8-6-18)32-14-9-22(30)29-12-10-23(31,11-13-29)21-16-28-15-17-3-1-2-4-20(17)21/h1-8,15-16,22,30-31H,9-14H2
InChIKeyHSNRUGIVUAEFPO-UHFFFAOYSA-N
XLogP4.32
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol?
The IUPAC name of 1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol (CID 21198118) is 1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol.
What is the SMILES notation for 1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol?
The canonical SMILES for 1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol is OC(CCOc1ccc(C(F)(F)F)cc1)N1CCC(O)(c2cncc3ccccc23)CC1.
What is the InChIKey of 1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol?
The InChIKey is HSNRUGIVUAEFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c25-24(26,27)18-5-7-19(8-6-18)32-14-9-22(30)29-12-10-23(31,11-13-29)21-16-28-15-17-3-1-2-4-20(17)21/h1-8,15-16,22,30-31H,9-14H2.
What are the key properties of 1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol?
1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol has a molecular weight of 446.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol is sourced from PubChem (CID 21198118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).