6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one

C21H15F2N5O2 — CID 162722495

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)cn3)cc21
InChIInChI=1S/C21H15F2N5O2/c22-18(23)21-27-26-20(30-21)13-3-1-12(2-4-13)9-28-10-17(25-11-28)14-5-6-15-8-24-19(29)16(15)7-14/h1-7,10-11,18H,8-9H2,(H,24,29)
InChIKeyPRCSUYMBKXFXAJ-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.83
Rot. Bonds5

About 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one (PubChem CID 162722495) has the molecular formula C21H15F2N5O2 and a molecular weight of 407.38 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one
PubChem CID162722495
Molecular FormulaC21H15F2N5O2
Molecular Weight407.38 g/mol
Exact Mass407.12
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)cn3)cc21
InChIInChI=1S/C21H15F2N5O2/c22-18(23)21-27-26-20(30-21)13-3-1-12(2-4-13)9-28-10-17(25-11-28)14-5-6-15-8-24-19(29)16(15)7-14/h1-7,10-11,18H,8-9H2,(H,24,29)
InChIKeyPRCSUYMBKXFXAJ-UHFFFAOYSA-N
XLogP3.83
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one (CID 162722495) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)cn3)cc21.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is PRCSUYMBKXFXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O2/c22-18(23)21-27-26-20(30-21)13-3-1-12(2-4-13)9-28-10-17(25-11-28)14-5-6-15-8-24-19(29)16(15)7-14/h1-7,10-11,18H,8-9H2,(H,24,29).
What are the key properties of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 407.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 162722495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).