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

C20H17F3N4O — CID 23158128

IUPAC2-(2,2-difluoroethyl)-5-[1-(4-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
SMILESCc1cc(F)ccc1-n1nnc(-c2ccc3c(c2)CN(CC(F)F)C3=O)c1C
InChIInChI=1S/C20H17F3N4O/c1-11-7-15(21)4-6-17(11)27-12(2)19(24-25-27)13-3-5-16-14(8-13)9-26(20(16)28)10-18(22)23/h3-8,18H,9-10H2,1-2H3
InChIKeyHKBZZBGRSMGYRD-UHFFFAOYSA-N
MW386.38 g/mol
LogP3.91
Rot. Bonds4

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

2-(2,2-difluoroethyl)-5-[1-(4-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one (PubChem CID 23158128) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-5-[1-(4-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-5-[1-(4-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
PubChem CID23158128
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name2-(2,2-difluoroethyl)-5-[1-(4-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
SMILESCc1cc(F)ccc1-n1nnc(-c2ccc3c(c2)CN(CC(F)F)C3=O)c1C
InChIInChI=1S/C20H17F3N4O/c1-11-7-15(21)4-6-17(11)27-12(2)19(24-25-27)13-3-5-16-14(8-13)9-26(20(16)28)10-18(22)23/h3-8,18H,9-10H2,1-2H3
InChIKeyHKBZZBGRSMGYRD-UHFFFAOYSA-N
XLogP3.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.91
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-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-(2,2-difluoroethyl)-5-[1-(4-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one (CID 23158128) is 2-(2,2-difluoroethyl)-5-[1-(4-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-5-[1-(4-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-5-[1-(4-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one is Cc1cc(F)ccc1-n1nnc(-c2ccc3c(c2)CN(CC(F)F)C3=O)c1C.
What is the InChIKey of 2-(2,2-difluoroethyl)-5-[1-(4-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The InChIKey is HKBZZBGRSMGYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c1-11-7-15(21)4-6-17(11)27-12(2)19(24-25-27)13-3-5-16-14(8-13)9-26(20(16)28)10-18(22)23/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 2-(2,2-difluoroethyl)-5-[1-(4-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
2-(2,2-difluoroethyl)-5-[1-(4-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one has a molecular weight of 386.38 g/mol, XLogP of 3.91, 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-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 23158128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).