3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide

C20H17ClF2N6O2 — CID 121312618

IUPAC3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide
SMILESCNC(=O)c1c(F)ccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1F
InChIInChI=1S/C20H17ClF2N6O2/c1-24-18(30)16-14(22)6-7-15(17(16)23)27-19-25-10-26-20(28-19)29-8-13(9-29)31-12-4-2-11(21)3-5-12/h2-7,10,13H,8-9H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKeyHQGHNYBIIOJDOC-UHFFFAOYSA-N
MW446.85 g/mol
LogP3.17
Rot. Bonds6

About 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide

3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide (PubChem CID 121312618) has the molecular formula C20H17ClF2N6O2 and a molecular weight of 446.85 g/mol. Its IUPAC name is 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide
PubChem CID121312618
Molecular FormulaC20H17ClF2N6O2
Molecular Weight446.85 g/mol
Exact Mass446.11
IUPAC Name3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide
SMILESCNC(=O)c1c(F)ccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1F
InChIInChI=1S/C20H17ClF2N6O2/c1-24-18(30)16-14(22)6-7-15(17(16)23)27-19-25-10-26-20(28-19)29-8-13(9-29)31-12-4-2-11(21)3-5-12/h2-7,10,13H,8-9H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKeyHQGHNYBIIOJDOC-UHFFFAOYSA-N
XLogP3.17
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 53.17
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-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide (CID 121312618) is 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide is CNC(=O)c1c(F)ccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1F.
What is the InChIKey of 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide?
The InChIKey is HQGHNYBIIOJDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N6O2/c1-24-18(30)16-14(22)6-7-15(17(16)23)27-19-25-10-26-20(28-19)29-8-13(9-29)31-12-4-2-11(21)3-5-12/h2-7,10,13H,8-9H2,1H3,(H,24,30)(H,25,26,27,28).
What are the key properties of 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide?
3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide has a molecular weight of 446.85 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2,6-difluoro-N-methylbenzamide is sourced from PubChem (CID 121312618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).