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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Related Compounds

1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone
CID 145132158
5-chloro-4-[1-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-fluorobenzamide
CID 145132178
1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone
CID 145132104
5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzamide
CID 123929406
4-(2-methylpropoxy)benzene-1,3-dicarboxamide
CID 162371646
5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide
CID 155174097
[4-[5-chloro-2-(2-methylpropoxy)benzoyl]piperazin-1-yl]-[5-chloro-2-(2-methylpropoxy)phenyl]methanone
CID 51059993
5-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-2-fluorobenzoic acid
CID 122485893
(2S)-2-amino-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide
CID 119285034
1-(2-chloro-4-fluorophenoxy)propan-2-ol
CID 65277724
4-[1-[1-(5-chloro-6-cyclopropyl-2-pyridinyl)ethyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
CID 144849880
methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate
CID 123795595

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).