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

C21H18F4N6O2 — CID 121312675

IUPAC3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1
InChIInChI=1S/C21H18F4N6O2/c22-14-4-6-16(7-5-14)33-17-9-31(10-17)20-28-12-27-19(30-20)29-15-3-1-2-13(8-15)18(32)26-11-21(23,24)25/h1-8,12,17H,9-11H2,(H,26,32)(H,27,28,29,30)
InChIKeyYGGLYIYKFRPJGG-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.31
Rot. Bonds7

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

3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 121312675) has the molecular formula C21H18F4N6O2 and a molecular weight of 462.41 g/mol. Its IUPAC name is 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID121312675
Molecular FormulaC21H18F4N6O2
Molecular Weight462.41 g/mol
Exact Mass462.14
IUPAC Name3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1
InChIInChI=1S/C21H18F4N6O2/c22-14-4-6-16(7-5-14)33-17-9-31(10-17)20-28-12-27-19(30-20)29-15-3-1-2-13(8-15)18(32)26-11-21(23,24)25/h1-8,12,17H,9-11H2,(H,26,32)(H,27,28,29,30)
InChIKeyYGGLYIYKFRPJGG-UHFFFAOYSA-N
XLogP3.31
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 121312675) is 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is YGGLYIYKFRPJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2/c22-14-4-6-16(7-5-14)33-17-9-31(10-17)20-28-12-27-19(30-20)29-15-3-1-2-13(8-15)18(32)26-11-21(23,24)25/h1-8,12,17H,9-11H2,(H,26,32)(H,27,28,29,30).
What are the key properties of 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 462.41 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 121312675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).