(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C22H27F3N4O2 — CID 141241380

IUPAC(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCC(C)c1cc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CC(O)C3)C2)[nH]n1
InChIInChI=1S/C22H27F3N4O2/c1-13(2)19-8-20(27-26-19)16-7-15(14-3-5-17(6-4-14)22(23,24)25)9-28(10-16)21(31)29-11-18(30)12-29/h3-6,8,13,15-16,18,30H,7,9-12H2,1-2H3,(H,26,27)
InChIKeyZISSKBTXLVAFDD-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.92
Rot. Bonds3

About (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 141241380) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID141241380
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCC(C)c1cc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CC(O)C3)C2)[nH]n1
InChIInChI=1S/C22H27F3N4O2/c1-13(2)19-8-20(27-26-19)16-7-15(14-3-5-17(6-4-14)22(23,24)25)9-28(10-16)21(31)29-11-18(30)12-29/h3-6,8,13,15-16,18,30H,7,9-12H2,1-2H3,(H,26,27)
InChIKeyZISSKBTXLVAFDD-UHFFFAOYSA-N
XLogP3.92
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 141241380) is (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CC(C)c1cc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CC(O)C3)C2)[nH]n1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is ZISSKBTXLVAFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-13(2)19-8-20(27-26-19)16-7-15(14-3-5-17(6-4-14)22(23,24)25)9-28(10-16)21(31)29-11-18(30)12-29/h3-6,8,13,15-16,18,30H,7,9-12H2,1-2H3,(H,26,27).
What are the key properties of (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 436.48 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 141241380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).