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

C25H20F2N4O2 — CID 71585827

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
SMILESCOc1ccc2c(c1)CN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)C2
InChIInChI=1S/C25H20F2N4O2/c1-33-22-11-6-18-13-30(14-19(18)12-22)23(32)15-31-25(17-4-9-21(27)10-5-17)28-24(29-31)16-2-7-20(26)8-3-16/h2-12H,13-15H2,1H3
InChIKeyYLBRCEDFCOJJPK-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.44
Rot. Bonds5

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

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 71585827) 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-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
PubChem CID71585827
Molecular FormulaC25H20F2N4O2
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
SMILESCOc1ccc2c(c1)CN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)C2
InChIInChI=1S/C25H20F2N4O2/c1-33-22-11-6-18-13-30(14-19(18)12-22)23(32)15-31-25(17-4-9-21(27)10-5-17)28-24(29-31)16-2-7-20(26)8-3-16/h2-12H,13-15H2,1H3
InChIKeyYLBRCEDFCOJJPK-UHFFFAOYSA-N
XLogP4.44
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.44
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-1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone (CID 71585827) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone is COc1ccc2c(c1)CN(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-1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is YLBRCEDFCOJJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O2/c1-33-22-11-6-18-13-30(14-19(18)12-22)23(32)15-31-25(17-4-9-21(27)10-5-17)28-24(29-31)16-2-7-20(26)8-3-16/h2-12H,13-15H2,1H3.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 446.46 g/mol, XLogP of 4.44, 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-1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 71585827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).