2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C25H20F2N4O2 — CID 71586023

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2cc(O)ccc2C1
InChIInChI=1S/C25H20F2N4O2/c26-20-6-1-16(2-7-20)24-28-25(17-3-8-21(27)9-4-17)31(29-24)15-23(33)30-12-11-18-13-22(32)10-5-19(18)14-30/h1-10,13,32H,11-12,14-15H2
InChIKeyHUULCIMTJJPTLB-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.18
Rot. Bonds4

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 71586023) has the molecular formula C25H20F2N4O2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID71586023
Molecular FormulaC25H20F2N4O2
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2cc(O)ccc2C1
InChIInChI=1S/C25H20F2N4O2/c26-20-6-1-16(2-7-20)24-28-25(17-3-8-21(27)9-4-17)31(29-24)15-23(33)30-12-11-18-13-22(32)10-5-19(18)14-30/h1-10,13,32H,11-12,14-15H2
InChIKeyHUULCIMTJJPTLB-UHFFFAOYSA-N
XLogP4.18
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 71586023) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2cc(O)ccc2C1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is HUULCIMTJJPTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O2/c26-20-6-1-16(2-7-20)24-28-25(17-3-8-21(27)9-4-17)31(29-24)15-23(33)30-12-11-18-13-22(32)10-5-19(18)14-30/h1-10,13,32H,11-12,14-15H2.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 446.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 71586023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).