N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide

C21H19F3N6O2 — CID 121312782

IUPACN-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(C(F)(F)F)c4)C3)n2)c1
InChIInChI=1S/C21H19F3N6O2/c1-25-18(31)13-4-2-6-15(8-13)28-19-26-12-27-20(29-19)30-10-17(11-30)32-16-7-3-5-14(9-16)21(22,23)24/h2-9,12,17H,10-11H2,1H3,(H,25,31)(H,26,27,28,29)
InChIKeyZNMQVKBWZMTVEZ-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.26
Rot. Bonds6

About N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide

N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 121312782) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID121312782
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC NameN-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(C(F)(F)F)c4)C3)n2)c1
InChIInChI=1S/C21H19F3N6O2/c1-25-18(31)13-4-2-6-15(8-13)28-19-26-12-27-20(29-19)30-10-17(11-30)32-16-7-3-5-14(9-16)21(22,23)24/h2-9,12,17H,10-11H2,1H3,(H,25,31)(H,26,27,28,29)
InChIKeyZNMQVKBWZMTVEZ-UHFFFAOYSA-N
XLogP3.26
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.26
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
N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 53372080
N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312773
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-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312571
3-[[4-[4-(3-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312640
3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-fluoro-N-methylbenzamide
CID 53371948
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
4-fluoro-3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312664

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (CID 121312782) is N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(C(F)(F)F)c4)C3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is ZNMQVKBWZMTVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-25-18(31)13-4-2-6-15(8-13)28-19-26-12-27-20(29-19)30-10-17(11-30)32-16-7-3-5-14(9-16)21(22,23)24/h2-9,12,17H,10-11H2,1H3,(H,25,31)(H,26,27,28,29).
What are the key properties of N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 444.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 121312782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).