2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H28F5N5O — CID 164868927

IUPAC2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1CC(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)C1
InChIInChI=1S/C28H28F5N5O/c1-36-11-18(12-36)6-17-7-21-22(23(8-17)28(31,32)33)13-38(25(21)39)20-5-3-4-19(9-20)26(14-27(29,30)15-26)10-24-35-34-16-37(24)2/h3-5,7-9,16,18H,6,10-15H2,1-2H3
InChIKeySTCBIOFXHQMJQL-UHFFFAOYSA-N
MW545.56 g/mol
LogP5.01
Rot. Bonds6

About 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164868927) has the molecular formula C28H28F5N5O and a molecular weight of 545.56 g/mol. Its IUPAC name is 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164868927
Molecular FormulaC28H28F5N5O
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC Name2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1CC(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)C1
InChIInChI=1S/C28H28F5N5O/c1-36-11-18(12-36)6-17-7-21-22(23(8-17)28(31,32)33)13-38(25(21)39)20-5-3-4-19(9-20)26(14-27(29,30)15-26)10-24-35-34-16-37(24)2/h3-5,7-9,16,18H,6,10-15H2,1-2H3
InChIKeySTCBIOFXHQMJQL-UHFFFAOYSA-N
XLogP5.01
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164868927) is 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CN1CC(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)C1.
What is the InChIKey of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is STCBIOFXHQMJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N5O/c1-36-11-18(12-36)6-17-7-21-22(23(8-17)28(31,32)33)13-38(25(21)39)20-5-3-4-19(9-20)26(14-27(29,30)15-26)10-24-35-34-16-37(24)2/h3-5,7-9,16,18H,6,10-15H2,1-2H3.
What are the key properties of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 545.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1-methylazetidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164868927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).