3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

C21H20ClFN6O2 — CID 121312651

IUPAC3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)c(F)c4)C3)n2)c1
InChIInChI=1S/C21H20ClFN6O2/c1-24-19(30)14-3-2-4-15(7-14)27-20-25-12-26-21(28-20)29-9-13(10-29)11-31-16-5-6-17(22)18(23)8-16/h2-8,12-13H,9-11H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKeyGPQUHETWSCGNMV-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.28
Rot. Bonds7

About 3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312651) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is 3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312651
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC Name3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)c(F)c4)C3)n2)c1
InChIInChI=1S/C21H20ClFN6O2/c1-24-19(30)14-3-2-4-15(7-14)27-20-25-12-26-21(28-20)29-9-13(10-29)11-31-16-5-6-17(22)18(23)8-16/h2-8,12-13H,9-11H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKeyGPQUHETWSCGNMV-UHFFFAOYSA-N
XLogP3.28
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312832
3-[[4-(3-methoxyazetidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 77230967
3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312571
3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312583
3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312668
N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312589
3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-fluoro-N-methylbenzamide
CID 53371948
N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312773
3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-fluoro-N-methylbenzamide
CID 121312672
N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312782
3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312572
3-[[4-[4-(3-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312640

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312651) is 3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)c(F)c4)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is GPQUHETWSCGNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c1-24-19(30)14-3-2-4-15(7-14)27-20-25-12-26-21(28-20)29-9-13(10-29)11-31-16-5-6-17(22)18(23)8-16/h2-8,12-13H,9-11H2,1H3,(H,24,30)(H,25,26,27,28).
What are the key properties of 3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 442.88 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).