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

C21H21F3N6O3 — CID 53371553

IUPACN-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C21H21F3N6O3/c1-25-18(31)14-4-2-5-15(12-14)29-20-28-13-27-19(30-20)26-10-3-11-32-16-6-8-17(9-7-16)33-21(22,23)24/h2,4-9,12-13H,3,10-11H2,1H3,(H,25,31)(H2,26,27,28,29,30)
InChIKeyJWLGBWPHXUGIOT-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.75
Rot. Bonds10

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

N-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 53371553) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID53371553
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC NameN-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C21H21F3N6O3/c1-25-18(31)14-4-2-5-15(12-14)29-20-28-13-27-19(30-20)26-10-3-11-32-16-6-8-17(9-7-16)33-21(22,23)24/h2,4-9,12-13H,3,10-11H2,1H3,(H,25,31)(H2,26,27,28,29,30)
InChIKeyJWLGBWPHXUGIOT-UHFFFAOYSA-N
XLogP3.75
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362559
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-fluorophenoxy)azetidin-1-yl)-1,3,5-triazin-2-ylamino)-N-methylbenzamide
CID 53371691
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
N-methyl-3-[[4-(3-phenoxyazetidin-1-yl)-1,3,5-triazin-2-yl]amino]benzamide
CID 53371944
N-methyl-3-[[4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 53371946

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide (CID 53371553) is N-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is JWLGBWPHXUGIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-25-18(31)14-4-2-5-15(12-14)29-20-28-13-27-19(30-20)26-10-3-11-32-16-6-8-17(9-7-16)33-21(22,23)24/h2,4-9,12-13H,3,10-11H2,1H3,(H,25,31)(H2,26,27,28,29,30).
What are the key properties of N-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide?
N-methyl-3-[[4-[3-[4-(trifluoromethoxy)phenoxy]propylamino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 462.43 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 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]propylamino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 53371553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).