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

C20H18ClFN6O2 — CID 53371556

IUPAC3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)c(Cl)c4)C3)n2)c1
InChIInChI=1S/C20H18ClFN6O2/c1-23-18(29)12-3-2-4-13(7-12)26-19-24-11-25-20(27-19)28-9-15(10-28)30-14-5-6-17(22)16(21)8-14/h2-8,11,15H,9-10H2,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyZIDKNNTYFMZPEI-UHFFFAOYSA-N
MW428.86 g/mol
LogP3.03
Rot. Bonds6

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

3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 53371556) has the molecular formula C20H18ClFN6O2 and a molecular weight of 428.86 g/mol. Its IUPAC name is 3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID53371556
Molecular FormulaC20H18ClFN6O2
Molecular Weight428.86 g/mol
Exact Mass428.12
IUPAC Name3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)c(Cl)c4)C3)n2)c1
InChIInChI=1S/C20H18ClFN6O2/c1-23-18(29)12-3-2-4-13(7-12)26-19-24-11-25-20(27-19)28-9-15(10-28)30-14-5-6-17(22)16(21)8-14/h2-8,11,15H,9-10H2,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyZIDKNNTYFMZPEI-UHFFFAOYSA-N
XLogP3.03
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 53371556) is 3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)c(Cl)c4)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is ZIDKNNTYFMZPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O2/c1-23-18(29)12-3-2-4-13(7-12)26-19-24-11-25-20(27-19)28-9-15(10-28)30-14-5-6-17(22)16(21)8-14/h2-8,11,15H,9-10H2,1H3,(H,23,29)(H,24,25,26,27).
What are the key properties of 3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 428.86 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53371556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).