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

C20H18F2N6O2 — CID 121312602

IUPAC2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1F
InChIInChI=1S/C20H18F2N6O2/c1-23-18(29)16-8-13(4-7-17(16)22)26-19-24-11-25-20(27-19)28-9-15(10-28)30-14-5-2-12(21)3-6-14/h2-8,11,15H,9-10H2,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyMHZDPFUDGZFVAD-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.52
Rot. Bonds6

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

2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312602) has the molecular formula C20H18F2N6O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312602
Molecular FormulaC20H18F2N6O2
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1F
InChIInChI=1S/C20H18F2N6O2/c1-23-18(29)16-8-13(4-7-17(16)22)26-19-24-11-25-20(27-19)28-9-15(10-28)30-14-5-2-12(21)3-6-14/h2-8,11,15H,9-10H2,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyMHZDPFUDGZFVAD-UHFFFAOYSA-N
XLogP2.52
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Nav1.7-IN-2
CID 53348208
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-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371558
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312602) is 2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is MHZDPFUDGZFVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2/c1-23-18(29)16-8-13(4-7-17(16)22)26-19-24-11-25-20(27-19)28-9-15(10-28)30-14-5-2-12(21)3-6-14/h2-8,11,15H,9-10H2,1H3,(H,23,29)(H,24,25,26,27).
What are the key properties of 2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 412.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).