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

C22H20F4N6O2 — CID 121312649

IUPAC3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(COc4ccc(C(F)(F)F)cc4)C3)n2)c1
InChIInChI=1S/C22H20F4N6O2/c1-27-19(33)14-6-16(23)8-17(7-14)30-20-28-12-29-21(31-20)32-9-13(10-32)11-34-18-4-2-15(3-5-18)22(24,25)26/h2-8,12-13H,9-11H2,1H3,(H,27,33)(H,28,29,30,31)
InChIKeyQOXMNFCISZLUKB-UHFFFAOYSA-N
MW476.43 g/mol
LogP3.65
Rot. Bonds7

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

3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 121312649) has the molecular formula C22H20F4N6O2 and a molecular weight of 476.43 g/mol. Its IUPAC name is 3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID121312649
Molecular FormulaC22H20F4N6O2
Molecular Weight476.43 g/mol
Exact Mass476.16
IUPAC Name3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(COc4ccc(C(F)(F)F)cc4)C3)n2)c1
InChIInChI=1S/C22H20F4N6O2/c1-27-19(33)14-6-16(23)8-17(7-14)30-20-28-12-29-21(31-20)32-9-13(10-32)11-34-18-4-2-15(3-5-18)22(24,25)26/h2-8,12-13H,9-11H2,1H3,(H,27,33)(H,28,29,30,31)
InChIKeyQOXMNFCISZLUKB-UHFFFAOYSA-N
XLogP3.65
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide
CID 53371553
5-[[4-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-fluoro-N-methylbenzamide
CID 53371554
3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371555
3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371556
3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371557
3-[[4-[3-(4-chloro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371690
3-(4-(3-(4-chloro-2-fluorophenoxy)azetidin-1-yl)-1,3,5-triazin-2-ylamino)-N-methylbenzamide
CID 53371691
3-[[4-[3-(2,3-dihydro-1H-inden-5-yloxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371692
N-methyl-3-[[4-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 53371693
3-[[4-[3-(3-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371695
3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide
CID 53371821
3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371822

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of 3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (CID 121312649) is 3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for 3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for 3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(COc4ccc(C(F)(F)F)cc4)C3)n2)c1.
What is the InChIKey of 3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is QOXMNFCISZLUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O2/c1-27-19(33)14-6-16(23)8-17(7-14)30-20-28-12-29-21(31-20)32-9-13(10-32)11-34-18-4-2-15(3-5-18)22(24,25)26/h2-8,12-13H,9-11H2,1H3,(H,27,33)(H,28,29,30,31).
What are the key properties of 3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 476.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-5-[[4-[3-[[4-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 121312649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).