[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C21H23ClFN5O2 — CID 166084130

IUPAC[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(Oc2ccc(Cl)cc2F)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C21H23ClFN5O2/c22-14-3-4-18(17(23)5-14)30-16-8-26(9-16)20(29)27-10-21(11-27)6-15(7-21)28-12-24-19(25-28)13-1-2-13/h3-5,12-13,15-16H,1-2,6-11H2
InChIKeyZFOJDGNKGVQXIE-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.47
Rot. Bonds4

About [3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084130) has the molecular formula C21H23ClFN5O2 and a molecular weight of 431.90 g/mol. Its IUPAC name is [3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084130
Molecular FormulaC21H23ClFN5O2
Molecular Weight431.90 g/mol
Exact Mass431.15
IUPAC Name[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(Oc2ccc(Cl)cc2F)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C21H23ClFN5O2/c22-14-3-4-18(17(23)5-14)30-16-8-26(9-16)20(29)27-10-21(11-27)6-15(7-21)28-12-24-19(25-28)13-1-2-13/h3-5,12-13,15-16H,1-2,6-11H2
InChIKeyZFOJDGNKGVQXIE-UHFFFAOYSA-N
XLogP3.47
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084130) is [3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(Oc2ccc(Cl)cc2F)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of [3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is ZFOJDGNKGVQXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O2/c22-14-3-4-18(17(23)5-14)30-16-8-26(9-16)20(29)27-10-21(11-27)6-15(7-21)28-12-24-19(25-28)13-1-2-13/h3-5,12-13,15-16H,1-2,6-11H2.
What are the key properties of [3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 431.90 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).