(3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C21H25F3N4O2 — CID 141241385

IUPAC(3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCOC1CN(C(=O)N2CC(c3ccc(C(F)(F)F)cc3)CC(c3cc(C)[nH]n3)C2)C1
InChIInChI=1S/C21H25F3N4O2/c1-13-7-19(26-25-13)16-8-15(14-3-5-17(6-4-14)21(22,23)24)9-27(10-16)20(29)28-11-18(12-28)30-2/h3-7,15-16,18H,8-12H2,1-2H3,(H,25,26)
InChIKeyBBMNLIHRZQDYDL-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.76
Rot. Bonds3

About (3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 141241385) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is (3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID141241385
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name(3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCOC1CN(C(=O)N2CC(c3ccc(C(F)(F)F)cc3)CC(c3cc(C)[nH]n3)C2)C1
InChIInChI=1S/C21H25F3N4O2/c1-13-7-19(26-25-13)16-8-15(14-3-5-17(6-4-14)21(22,23)24)9-27(10-16)20(29)28-11-18(12-28)30-2/h3-7,15-16,18H,8-12H2,1-2H3,(H,25,26)
InChIKeyBBMNLIHRZQDYDL-UHFFFAOYSA-N
XLogP3.76
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 141241385) is (3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is COC1CN(C(=O)N2CC(c3ccc(C(F)(F)F)cc3)CC(c3cc(C)[nH]n3)C2)C1.
What is the InChIKey of (3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is BBMNLIHRZQDYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-13-7-19(26-25-13)16-8-15(14-3-5-17(6-4-14)21(22,23)24)9-27(10-16)20(29)28-11-18(12-28)30-2/h3-7,15-16,18H,8-12H2,1-2H3,(H,25,26).
What are the key properties of (3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 422.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyazetidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 141241385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).