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

C25H24F4N4O2 — CID 141241418

IUPAC[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(N1CC(O)C1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(-c3cccc(F)c3)n[nH]2)C1
InChIInChI=1S/C25H24F4N4O2/c26-20-3-1-2-16(9-20)22-10-23(31-30-22)18-8-17(15-4-6-19(7-5-15)25(27,28)29)11-32(12-18)24(35)33-13-21(34)14-33/h1-7,9-10,17-18,21,34H,8,11-14H2,(H,30,31)
InChIKeyKLYSEHCWAUHJCI-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.60
Rot. Bonds3

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

[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 141241418) has the molecular formula C25H24F4N4O2 and a molecular weight of 488.49 g/mol. Its IUPAC name is [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID141241418
Molecular FormulaC25H24F4N4O2
Molecular Weight488.49 g/mol
Exact Mass488.18
IUPAC Name[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(N1CC(O)C1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(-c3cccc(F)c3)n[nH]2)C1
InChIInChI=1S/C25H24F4N4O2/c26-20-3-1-2-16(9-20)22-10-23(31-30-22)18-8-17(15-4-6-19(7-5-15)25(27,28)29)11-32(12-18)24(35)33-13-21(34)14-33/h1-7,9-10,17-18,21,34H,8,11-14H2,(H,30,31)
InChIKeyKLYSEHCWAUHJCI-UHFFFAOYSA-N
XLogP4.60
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 141241418) is [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone is O=C(N1CC(O)C1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(-c3cccc(F)c3)n[nH]2)C1.
What is the InChIKey of [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is KLYSEHCWAUHJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O2/c26-20-3-1-2-16(9-20)22-10-23(31-30-22)18-8-17(15-4-6-19(7-5-15)25(27,28)29)11-32(12-18)24(35)33-13-21(34)14-33/h1-7,9-10,17-18,21,34H,8,11-14H2,(H,30,31).
What are the key properties of [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 488.49 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 141241418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).