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

C22H21F3N6O3 — CID 121312793

IUPACN-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(OC(F)(F)F)cc4)C3)n2)c1
InChIInChI=1S/C22H21F3N6O3/c1-26-19(32)15-3-2-4-16(9-15)29-20-27-13-28-21(30-20)31-10-14(11-31)12-33-17-5-7-18(8-6-17)34-22(23,24)25/h2-9,13-14H,10-12H2,1H3,(H,26,32)(H,27,28,29,30)
InChIKeyJOYWPKHEDNJOAM-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.39
Rot. Bonds8

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

N-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 121312793) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is N-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID121312793
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC NameN-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(OC(F)(F)F)cc4)C3)n2)c1
InChIInChI=1S/C22H21F3N6O3/c1-26-19(32)15-3-2-4-16(9-15)29-20-27-13-28-21(30-20)31-10-14(11-31)12-33-17-5-7-18(8-6-17)34-22(23,24)25/h2-9,13-14H,10-12H2,1H3,(H,26,32)(H,27,28,29,30)
InChIKeyJOYWPKHEDNJOAM-UHFFFAOYSA-N
XLogP3.39
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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 N-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (CID 121312793) is N-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(OC(F)(F)F)cc4)C3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is JOYWPKHEDNJOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-26-19(32)15-3-2-4-16(9-15)29-20-27-13-28-21(30-20)31-10-14(11-31)12-33-17-5-7-18(8-6-17)34-22(23,24)25/h2-9,13-14H,10-12H2,1H3,(H,26,32)(H,27,28,29,30).
What are the key properties of N-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
N-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 474.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 121312793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).