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

C20H19FN6O2 — CID 121312832

IUPAC3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1
InChIInChI=1S/C20H19FN6O2/c1-22-18(28)13-3-2-4-15(9-13)25-19-23-12-24-20(26-19)27-10-17(11-27)29-16-7-5-14(21)6-8-16/h2-9,12,17H,10-11H2,1H3,(H,22,28)(H,23,24,25,26)
InChIKeyZJWWWWTUMANCGS-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.38
Rot. Bonds6

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

3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312832) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312832
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1
InChIInChI=1S/C20H19FN6O2/c1-22-18(28)13-3-2-4-15(9-13)25-19-23-12-24-20(26-19)27-10-17(11-27)29-16-7-5-14(21)6-8-16/h2-9,12,17H,10-11H2,1H3,(H,22,28)(H,23,24,25,26)
InChIKeyZJWWWWTUMANCGS-UHFFFAOYSA-N
XLogP2.38
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312773
N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312782
4-fluoro-3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312664
3-[[4-(3-methoxyazetidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 77230967
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
3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312571
3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-fluoro-N-methylbenzamide
CID 121312672
3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312651
3-[[4-[4-(3-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312640
3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312583

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312832) is 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is ZJWWWWTUMANCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-22-18(28)13-3-2-4-15(9-13)25-19-23-12-24-20(26-19)27-10-17(11-27)29-16-7-5-14(21)6-8-16/h2-9,12,17H,10-11H2,1H3,(H,22,28)(H,23,24,25,26).
What are the key properties of 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 394.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).