7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol

C22H23F3N2O2 — CID 143087025

IUPAC7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol
SMILESOCC1CCCCN1c1ccc2c(c1)C(O)NC(c1ccccc1C(F)(F)F)=C2
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)19-7-2-1-6-17(19)20-11-14-8-9-15(12-18(14)21(29)26-20)27-10-4-3-5-16(27)13-28/h1-2,6-9,11-12,16,21,26,28-29H,3-5,10,13H2
InChIKeyWLDSPLDJSDVLDX-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.15
Rot. Bonds3

About 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol

7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol (PubChem CID 143087025) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol.

Molecular Properties

Compound Name7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol
PubChem CID143087025
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol
SMILESOCC1CCCCN1c1ccc2c(c1)C(O)NC(c1ccccc1C(F)(F)F)=C2
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)19-7-2-1-6-17(19)20-11-14-8-9-15(12-18(14)21(29)26-20)27-10-4-3-5-16(27)13-28/h1-2,6-9,11-12,16,21,26,28-29H,3-5,10,13H2
InChIKeyWLDSPLDJSDVLDX-UHFFFAOYSA-N
XLogP4.15
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol?
The IUPAC name of 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol (CID 143087025) is 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol.
What is the SMILES notation for 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol?
The canonical SMILES for 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol is OCC1CCCCN1c1ccc2c(c1)C(O)NC(c1ccccc1C(F)(F)F)=C2.
What is the InChIKey of 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol?
The InChIKey is WLDSPLDJSDVLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-22(24,25)19-7-2-1-6-17(19)20-11-14-8-9-15(12-18(14)21(29)26-20)27-10-4-3-5-16(27)13-28/h1-2,6-9,11-12,16,21,26,28-29H,3-5,10,13H2.
What are the key properties of 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol?
7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol has a molecular weight of 404.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol is sourced from PubChem (CID 143087025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).