5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide

C20H21Cl2FN2O3 — CID 145132164

IUPAC5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide
SMILESCC(C)COc1ccc(N2CC(Oc3cc(F)c(C(N)=O)cc3Cl)C2)cc1Cl
InChIInChI=1S/C20H21Cl2FN2O3/c1-11(2)10-27-18-4-3-12(5-15(18)21)25-8-13(9-25)28-19-7-17(23)14(20(24)26)6-16(19)22/h3-7,11,13H,8-10H2,1-2H3,(H2,24,26)
InChIKeyMAWPBHXYAAEEFN-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.53
Rot. Bonds7

About 5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide

5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide (PubChem CID 145132164) has the molecular formula C20H21Cl2FN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide
PubChem CID145132164
Molecular FormulaC20H21Cl2FN2O3
Molecular Weight427.30 g/mol
Exact Mass426.09
IUPAC Name5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide
SMILESCC(C)COc1ccc(N2CC(Oc3cc(F)c(C(N)=O)cc3Cl)C2)cc1Cl
InChIInChI=1S/C20H21Cl2FN2O3/c1-11(2)10-27-18-4-3-12(5-15(18)21)25-8-13(9-25)28-19-7-17(23)14(20(24)26)6-16(19)22/h3-7,11,13H,8-10H2,1-2H3,(H2,24,26)
InChIKeyMAWPBHXYAAEEFN-UHFFFAOYSA-N
XLogP4.53
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide?
The IUPAC name of 5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide (CID 145132164) is 5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide?
The canonical SMILES for 5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide is CC(C)COc1ccc(N2CC(Oc3cc(F)c(C(N)=O)cc3Cl)C2)cc1Cl.
What is the InChIKey of 5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide?
The InChIKey is MAWPBHXYAAEEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2FN2O3/c1-11(2)10-27-18-4-3-12(5-15(18)21)25-8-13(9-25)28-19-7-17(23)14(20(24)26)6-16(19)22/h3-7,11,13H,8-10H2,1-2H3,(H2,24,26).
What are the key properties of 5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide?
5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide has a molecular weight of 427.30 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide is sourced from PubChem (CID 145132164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).