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

C26H22F2N4O2 — CID 71586697

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cccc2c1CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)C2
InChIInChI=1S/C26H22F2N4O2/c1-34-23-4-2-3-19-15-31(14-13-22(19)23)24(33)16-32-26(18-7-11-21(28)12-8-18)29-25(30-32)17-5-9-20(27)10-6-17/h2-12H,13-16H2,1H3
InChIKeyGSPKLJNHKGALJZ-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.48
Rot. Bonds5

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

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 71586697) has the molecular formula C26H22F2N4O2 and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID71586697
Molecular FormulaC26H22F2N4O2
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cccc2c1CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)C2
InChIInChI=1S/C26H22F2N4O2/c1-34-23-4-2-3-19-15-31(14-13-22(19)23)24(33)16-32-26(18-7-11-21(28)12-8-18)29-25(30-32)17-5-9-20(27)10-6-17/h2-12H,13-16H2,1H3
InChIKeyGSPKLJNHKGALJZ-UHFFFAOYSA-N
XLogP4.48
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
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-(5-methoxy-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-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 71586697) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-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-(5-methoxy-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-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cccc2c1CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)C2.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is GSPKLJNHKGALJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O2/c1-34-23-4-2-3-19-15-31(14-13-22(19)23)24(33)16-32-26(18-7-11-21(28)12-8-18)29-25(30-32)17-5-9-20(27)10-6-17/h2-12H,13-16H2,1H3.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 460.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 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-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 71586697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).