4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one

C20H14F2N6O2 — CID 162722186

IUPAC4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c1cccc2-c1nnn(Cc2ccc(-c3nnc(C(F)F)o3)cc2)n1
InChIInChI=1S/C20H14F2N6O2/c21-17(22)20-25-24-19(30-20)12-6-4-11(5-7-12)10-28-26-18(23-27-28)15-3-1-2-14-13(15)8-9-16(14)29/h1-7,17H,8-10H2
InChIKeyQXWRITXWONBUFB-UHFFFAOYSA-N
MW408.37 g/mol
LogP3.50
Rot. Bonds5

About 4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one

4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one (PubChem CID 162722186) has the molecular formula C20H14F2N6O2 and a molecular weight of 408.37 g/mol. Its IUPAC name is 4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one
PubChem CID162722186
Molecular FormulaC20H14F2N6O2
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c1cccc2-c1nnn(Cc2ccc(-c3nnc(C(F)F)o3)cc2)n1
InChIInChI=1S/C20H14F2N6O2/c21-17(22)20-25-24-19(30-20)12-6-4-11(5-7-12)10-28-26-18(23-27-28)15-3-1-2-14-13(15)8-9-16(14)29/h1-7,17H,8-10H2
InChIKeyQXWRITXWONBUFB-UHFFFAOYSA-N
XLogP3.50
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 162721938
3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-N-ethylbenzamide
CID 162722008
6-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one
CID 162722013
3-(2-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-2H-tetrazol-5-yl)benzamide
CID 162722055
2-(Difluoromethyl)-5-[4-[[5-(1-phenylcyclopropyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722093
2-(Difluoromethyl)-5-[4-[[5-(2-fluorophenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722146
3-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]benzamide
CID 162722193
3-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid
CID 162722265
1-[3-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]ethanone
CID 162722285
7-(2-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-2H-tetrazol-5-yl)-2-methyl-3,4-dihydroisoquinolin-1 (2H)-one
CID 162722353
6-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one
CID 162722374
6-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one
CID 162722449

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one?
The IUPAC name of 4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one (CID 162722186) is 4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one is O=C1CCc2c1cccc2-c1nnn(Cc2ccc(-c3nnc(C(F)F)o3)cc2)n1.
What is the InChIKey of 4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one?
The InChIKey is QXWRITXWONBUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O2/c21-17(22)20-25-24-19(30-20)12-6-4-11(5-7-12)10-28-26-18(23-27-28)15-3-1-2-14-13(15)8-9-16(14)29/h1-7,17H,8-10H2.
What are the key properties of 4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one?
4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one has a molecular weight of 408.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 162722186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).