6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one

C17H7F7N4O2 — CID 162511091

IUPAC6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H7F7N4O2/c18-8-9(19)11(21)13(12(22)10(8)20)27-28-4-6-2-1-5(3-7(6)17(28)29)15-25-26-16(30-15)14(23)24/h1-3,14,27H,4H2
InChIKeyPUNRSPRZCWTBMA-UHFFFAOYSA-N
MW432.26 g/mol
LogP4.35
Rot. Bonds4

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one (PubChem CID 162511091) has the molecular formula C17H7F7N4O2 and a molecular weight of 432.26 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
PubChem CID162511091
Molecular FormulaC17H7F7N4O2
Molecular Weight432.26 g/mol
Exact Mass432.05
IUPAC Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H7F7N4O2/c18-8-9(19)11(21)13(12(22)10(8)20)27-28-4-6-2-1-5(3-7(6)17(28)29)15-25-26-16(30-15)14(23)24/h1-3,14,27H,4H2
InChIKeyPUNRSPRZCWTBMA-UHFFFAOYSA-N
XLogP4.35
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-difluoroanilino)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 162510987
tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]carbamate
CID 154665032
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,4-difluorophenyl)ethylamino]-3H-isoindol-1-one
CID 162511004
2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 138597777
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one
CID 162511018
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide
CID 164717039
2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 138626005
1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 138597989
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one
CID 137472358
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]-3H-isoindol-1-one
CID 137472615
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]-3H-isoindol-1-one
CID 138597958
N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]cyclohexanecarboxamide
CID 162611429

Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one?
The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one (CID 162511091) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one is O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one?
The InChIKey is PUNRSPRZCWTBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F7N4O2/c18-8-9(19)11(21)13(12(22)10(8)20)27-28-4-6-2-1-5(3-7(6)17(28)29)15-25-26-16(30-15)14(23)24/h1-3,14,27H,4H2.
What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one?
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one has a molecular weight of 432.26 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one is sourced from PubChem (CID 162511091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).