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

C19H15F3N4O2 — CID 162511018

IUPAC6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one
SMILESCN(Cc1ccc(F)cc1)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C19H15F3N4O2/c1-25(9-11-2-6-14(20)7-3-11)26-10-13-5-4-12(8-15(13)19(26)27)17-23-24-18(28-17)16(21)22/h2-8,16H,9-10H2,1H3
InChIKeyMRLHEPZLVPUIJZ-UHFFFAOYSA-N
MW388.35 g/mol
LogP3.82
Rot. Bonds5

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

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one (PubChem CID 162511018) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one
PubChem CID162511018
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one
SMILESCN(Cc1ccc(F)cc1)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C19H15F3N4O2/c1-25(9-11-2-6-14(20)7-3-11)26-10-13-5-4-12(8-15(13)19(26)27)17-23-24-18(28-17)16(21)22/h2-8,16H,9-10H2,1H3
InChIKeyMRLHEPZLVPUIJZ-UHFFFAOYSA-N
XLogP3.82
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 162511036
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(3-pyrazin-2-ylphenyl)methyl]amino]-3H-isoindol-1-one
CID 162510985
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one
CID 162511000
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one
CID 162511094
tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate
CID 164717031
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide
CID 164717039
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-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
CID 162511091
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138597649
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,4-difluorophenyl)ethylamino]-3H-isoindol-1-one
CID 162511004
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one
CID 137472446
2-(3,4-difluoroanilino)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 162510987

Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one?
The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one (CID 162511018) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one is CN(Cc1ccc(F)cc1)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O.
What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one?
The InChIKey is MRLHEPZLVPUIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-25(9-11-2-6-14(20)7-3-11)26-10-13-5-4-12(8-15(13)19(26)27)17-23-24-18(28-17)16(21)22/h2-8,16H,9-10H2,1H3.
What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one?
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one has a molecular weight of 388.35 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 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-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one is sourced from PubChem (CID 162511018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).