3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one

C26H23F3N2O2 — CID 21455010

IUPAC3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3cccc(c23)C(O)N1CCN1CC=C(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H23F3N2O2/c27-26(28,29)20-7-1-6-19(16-20)17-10-12-30(13-11-17)14-15-31-24(32)21-8-2-4-18-5-3-9-22(23(18)21)25(31)33/h1-10,16,24,32H,11-15H2
InChIKeyDHSCTYWAJNKBSA-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.09
Rot. Bonds4

About 3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one

3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one (PubChem CID 21455010) has the molecular formula C26H23F3N2O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one
PubChem CID21455010
Molecular FormulaC26H23F3N2O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3cccc(c23)C(O)N1CCN1CC=C(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H23F3N2O2/c27-26(28,29)20-7-1-6-19(16-20)17-10-12-30(13-11-17)14-15-31-24(32)21-8-2-4-18-5-3-9-22(23(18)21)25(31)33/h1-10,16,24,32H,11-15H2
InChIKeyDHSCTYWAJNKBSA-UHFFFAOYSA-N
XLogP5.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one (CID 21455010) is 3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one is O=C1c2cccc3cccc(c23)C(O)N1CCN1CC=C(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one?
The InChIKey is DHSCTYWAJNKBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O2/c27-26(28,29)20-7-1-6-19(16-20)17-10-12-30(13-11-17)14-15-31-24(32)21-8-2-4-18-5-3-9-22(23(18)21)25(31)33/h1-10,16,24,32H,11-15H2.
What are the key properties of 3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one?
3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one has a molecular weight of 452.48 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 21455010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).