3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile

C28H24BrF2N3 — CID 67055365

IUPAC3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile
SMILESCC(C)(F)C(c1cc(F)cc(Br)c1)C1CN(C(c2ccc(C#N)cc2)c2cccc(C#N)c2)C1
InChIInChI=1S/C28H24BrF2N3/c1-28(2,31)26(22-11-24(29)13-25(30)12-22)23-16-34(17-23)27(20-8-6-18(14-32)7-9-20)21-5-3-4-19(10-21)15-33/h3-13,23,26-27H,16-17H2,1-2H3
InChIKeyVYZIIFNLEOCMPA-UHFFFAOYSA-N
MW520.42 g/mol
LogP6.88
Rot. Bonds6

About 3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile

3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile (PubChem CID 67055365) has the molecular formula C28H24BrF2N3 and a molecular weight of 520.42 g/mol. Its IUPAC name is 3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile
PubChem CID67055365
Molecular FormulaC28H24BrF2N3
Molecular Weight520.42 g/mol
Exact Mass519.11
IUPAC Name3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile
SMILESCC(C)(F)C(c1cc(F)cc(Br)c1)C1CN(C(c2ccc(C#N)cc2)c2cccc(C#N)c2)C1
InChIInChI=1S/C28H24BrF2N3/c1-28(2,31)26(22-11-24(29)13-25(30)12-22)23-16-34(17-23)27(20-8-6-18(14-32)7-9-20)21-5-3-4-19(10-21)15-33/h3-13,23,26-27H,16-17H2,1-2H3
InChIKeyVYZIIFNLEOCMPA-UHFFFAOYSA-N
XLogP6.88
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile?
The IUPAC name of 3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile (CID 67055365) is 3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile?
The canonical SMILES for 3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile is CC(C)(F)C(c1cc(F)cc(Br)c1)C1CN(C(c2ccc(C#N)cc2)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile?
The InChIKey is VYZIIFNLEOCMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrF2N3/c1-28(2,31)26(22-11-24(29)13-25(30)12-22)23-16-34(17-23)27(20-8-6-18(14-32)7-9-20)21-5-3-4-19(10-21)15-33/h3-13,23,26-27H,16-17H2,1-2H3.
What are the key properties of 3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile?
3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile has a molecular weight of 520.42 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile is sourced from PubChem (CID 67055365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).