[3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C22H25ClFN5O2 — CID 169105237

IUPAC[3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(COc2ccc(F)cc2Cl)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C22H25ClFN5O2/c23-17-5-16(24)3-4-18(17)31-10-13-8-28(9-13)21(30)29-11-22(12-29)6-15(7-22)20-25-19(26-27-20)14-1-2-14/h3-5,13-15H,1-2,6-12H2,(H,25,26,27)
InChIKeyIIYMWBKZSLENII-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.78
Rot. Bonds5

About [3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169105237) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is [3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169105237
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name[3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(COc2ccc(F)cc2Cl)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C22H25ClFN5O2/c23-17-5-16(24)3-4-18(17)31-10-13-8-28(9-13)21(30)29-11-22(12-29)6-15(7-22)20-25-19(26-27-20)14-1-2-14/h3-5,13-15H,1-2,6-12H2,(H,25,26,27)
InChIKeyIIYMWBKZSLENII-UHFFFAOYSA-N
XLogP3.78
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169105237) is [3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(COc2ccc(F)cc2Cl)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.
What is the InChIKey of [3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is IIYMWBKZSLENII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c23-17-5-16(24)3-4-18(17)31-10-13-8-28(9-13)21(30)29-11-22(12-29)6-15(7-22)20-25-19(26-27-20)14-1-2-14/h3-5,13-15H,1-2,6-12H2,(H,25,26,27).
What are the key properties of [3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 445.93 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-4-fluorophenoxy)methyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169105237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).