2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide

C26H22F5N3O3 — CID 46070456

IUPAC2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
SMILESCc1ccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c(NC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C26H22F5N3O3/c1-16-6-9-23(22(12-16)32-24(35)20-8-7-18(27)14-21(20)28)34-11-3-10-33(25(34)36)15-17-4-2-5-19(13-17)37-26(29,30)31/h2,4-9,12-14H,3,10-11,15H2,1H3,(H,32,35)
InChIKeyZDEYNKFASQHHJQ-UHFFFAOYSA-N
MW519.47 g/mol
LogP6.26
Rot. Bonds6

About 2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide

2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 46070456) has the molecular formula C26H22F5N3O3 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
PubChem CID46070456
Molecular FormulaC26H22F5N3O3
Molecular Weight519.47 g/mol
Exact Mass519.16
IUPAC Name2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
SMILESCc1ccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c(NC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C26H22F5N3O3/c1-16-6-9-23(22(12-16)32-24(35)20-8-7-18(27)14-21(20)28)34-11-3-10-33(25(34)36)15-17-4-2-5-19(13-17)37-26(29,30)31/h2,4-9,12-14H,3,10-11,15H2,1H3,(H,32,35)
InChIKeyZDEYNKFASQHHJQ-UHFFFAOYSA-N
XLogP6.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide 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 2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide (CID 46070456) is 2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide is Cc1ccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c(NC(=O)c2ccc(F)cc2F)c1.
What is the InChIKey of 2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The InChIKey is ZDEYNKFASQHHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N3O3/c1-16-6-9-23(22(12-16)32-24(35)20-8-7-18(27)14-21(20)28)34-11-3-10-33(25(34)36)15-17-4-2-5-19(13-17)37-26(29,30)31/h2,4-9,12-14H,3,10-11,15H2,1H3,(H,32,35).
What are the key properties of 2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 519.47 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 46070456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).