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

C20H17F3N6O2 — CID 121312589

IUPACN-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)c(F)c4F)C3)n2)c1
InChIInChI=1S/C20H17F3N6O2/c1-24-18(30)11-3-2-4-12(7-11)27-19-25-10-26-20(28-19)29-8-13(9-29)31-15-6-5-14(21)16(22)17(15)23/h2-7,10,13H,8-9H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKeyFAPIQTLZZWVARZ-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.66
Rot. Bonds6

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

N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 121312589) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID121312589
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC NameN-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)c(F)c4F)C3)n2)c1
InChIInChI=1S/C20H17F3N6O2/c1-24-18(30)11-3-2-4-12(7-11)27-19-25-10-26-20(28-19)29-8-13(9-29)31-15-6-5-14(21)16(22)17(15)23/h2-7,10,13H,8-9H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKeyFAPIQTLZZWVARZ-UHFFFAOYSA-N
XLogP2.66
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (CID 121312589) is N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)c(F)c4F)C3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is FAPIQTLZZWVARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-24-18(30)11-3-2-4-12(7-11)27-19-25-10-26-20(28-19)29-8-13(9-29)31-15-6-5-14(21)16(22)17(15)23/h2-7,10,13H,8-9H2,1H3,(H,24,30)(H,25,26,27,28).
What are the key properties of N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 430.39 g/mol, XLogP of 2.66, 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-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 121312589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).