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

C28H27F6N5O — CID 164869292

IUPAC2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC(C)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
InChIInChI=1S/C28H27F6N5O/c1-25(29)14-38(15-25)10-17-6-20-21(22(7-17)28(32,33)34)11-39(24(20)40)19-5-3-4-18(8-19)26(12-27(30,31)13-26)9-23-36-35-16-37(23)2/h3-8,16H,9-15H2,1-2H3
InChIKeyIGVIUOZGBMXITN-UHFFFAOYSA-N
MW563.55 g/mol
LogP5.45
Rot. Bonds6

About 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-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-[(3-fluoro-3-methylazetidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869292) has the molecular formula C28H27F6N5O and a molecular weight of 563.55 g/mol. Its IUPAC name is 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-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-[(3-fluoro-3-methylazetidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164869292
Molecular FormulaC28H27F6N5O
Molecular Weight563.55 g/mol
Exact Mass563.21
IUPAC Name2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC(C)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
InChIInChI=1S/C28H27F6N5O/c1-25(29)14-38(15-25)10-17-6-20-21(22(7-17)28(32,33)34)11-39(24(20)40)19-5-3-4-18(8-19)26(12-27(30,31)13-26)9-23-36-35-16-37(23)2/h3-8,16H,9-15H2,1-2H3
InChIKeyIGVIUOZGBMXITN-UHFFFAOYSA-N
XLogP5.45
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 55.45
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-[(3-fluoro-3-methylazetidin-1-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-[(3-fluoro-3-methylazetidin-1-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-[(3-fluoro-3-methylazetidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869292) is 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-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-[(3-fluoro-3-methylazetidin-1-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-[(3-fluoro-3-methylazetidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC(C)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1.
What is the InChIKey of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is IGVIUOZGBMXITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N5O/c1-25(29)14-38(15-25)10-17-6-20-21(22(7-17)28(32,33)34)11-39(24(20)40)19-5-3-4-18(8-19)26(12-27(30,31)13-26)9-23-36-35-16-37(23)2/h3-8,16H,9-15H2,1-2H3.
What are the key properties of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-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-[(3-fluoro-3-methylazetidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 563.55 g/mol, XLogP of 5.45, 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-[(3-fluoro-3-methylazetidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).