[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone

C22H21F3N4O5 — CID 122251472

About [3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone

[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 122251472) has the molecular formula C22H21F3N4O5 and a molecular weight of 478.43 g/mol. Its IUPAC name is [3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
• PubChem CID: 122251472
• Molecular Formula: C22H21F3N4O5
• Molecular Weight: 478.43 g/mol
• Exact Mass: 478.15
• IUPAC Name: [3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
• SMILES: COc1cc(-c2cc(C(=O)N3CC(Oc4cc(C(F)(F)F)ccn4)C3)[nH]n2)cc(OC)c1OC
• InChI: InChI=1S/C22H21F3N4O5/c1-31-17-6-12(7-18(32-2)20(17)33-3)15-9-16(28-27-15)21(30)29-10-14(11-29)34-19-8-13(4-5-26-19)22(23,24)25/h4-9,14H,10-11H2,1-3H3,(H,27,28)
• InChIKey: PBMJHKWQCWKGIX-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?

The IUPAC name of [3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 122251472) is [3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone.

What is the SMILES notation for [3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?

The canonical SMILES for [3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1cc(-c2cc(C(=O)N3CC(Oc4cc(C(F)(F)F)ccn4)C3)[nH]n2)cc(OC)c1OC.

What is the InChIKey of [3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?

The InChIKey is PBMJHKWQCWKGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O5/c1-31-17-6-12(7-18(32-2)20(17)33-3)15-9-16(28-27-15)21(30)29-10-14(11-29)34-19-8-13(4-5-26-19)22(23,24)25/h4-9,14H,10-11H2,1-3H3,(H,27,28).

What are the key properties of [3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?

[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 478.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 122251472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).