2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one

C19H15F3N4O — CID 15985252

IUPAC2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(CC(F)F)C3=O)nnn1-c1ccc(F)cc1
InChIInChI=1S/C19H15F3N4O/c1-11-18(23-24-26(11)15-5-3-14(20)4-6-15)12-2-7-16-13(8-12)9-25(19(16)27)10-17(21)22/h2-8,17H,9-10H2,1H3
InChIKeyQGSFQEGYIGVEGD-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.60
Rot. Bonds4

About 2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one

2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one (PubChem CID 15985252) has the molecular formula C19H15F3N4O and a molecular weight of 372.35 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
PubChem CID15985252
Molecular FormulaC19H15F3N4O
Molecular Weight372.35 g/mol
Exact Mass372.12
IUPAC Name2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(CC(F)F)C3=O)nnn1-c1ccc(F)cc1
InChIInChI=1S/C19H15F3N4O/c1-11-18(23-24-26(11)15-5-3-14(20)4-6-15)12-2-7-16-13(8-12)9-25(19(16)27)10-17(21)22/h2-8,17H,9-10H2,1H3
InChIKeyQGSFQEGYIGVEGD-UHFFFAOYSA-N
XLogP3.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one (CID 15985252) is 2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)CN(CC(F)F)C3=O)nnn1-c1ccc(F)cc1.
What is the InChIKey of 2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The InChIKey is QGSFQEGYIGVEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O/c1-11-18(23-24-26(11)15-5-3-14(20)4-6-15)12-2-7-16-13(8-12)9-25(19(16)27)10-17(21)22/h2-8,17H,9-10H2,1H3.
What are the key properties of 2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one has a molecular weight of 372.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 15985252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).