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

C28H31F3N4O2 — CID 141241389

IUPAC[3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(N1CCC(O)CC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(Cc3ccccc3)[nH]n2)C1
InChIInChI=1S/C28H31F3N4O2/c29-28(30,31)23-8-6-20(7-9-23)21-15-22(18-35(17-21)27(37)34-12-10-25(36)11-13-34)26-16-24(32-33-26)14-19-4-2-1-3-5-19/h1-9,16,21-22,25,36H,10-15,17-18H2,(H,32,33)
InChIKeyIQIZCYNGZVUJQG-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.17
Rot. Bonds4

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

[3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 141241389) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is [3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID141241389
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name[3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(N1CCC(O)CC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(Cc3ccccc3)[nH]n2)C1
InChIInChI=1S/C28H31F3N4O2/c29-28(30,31)23-8-6-20(7-9-23)21-15-22(18-35(17-21)27(37)34-12-10-25(36)11-13-34)26-16-24(32-33-26)14-19-4-2-1-3-5-19/h1-9,16,21-22,25,36H,10-15,17-18H2,(H,32,33)
InChIKeyIQIZCYNGZVUJQG-UHFFFAOYSA-N
XLogP5.17
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone (CID 141241389) is [3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone is O=C(N1CCC(O)CC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(Cc3ccccc3)[nH]n2)C1.
What is the InChIKey of [3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is IQIZCYNGZVUJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c29-28(30,31)23-8-6-20(7-9-23)21-15-22(18-35(17-21)27(37)34-12-10-25(36)11-13-34)26-16-24(32-33-26)14-19-4-2-1-3-5-19/h1-9,16,21-22,25,36H,10-15,17-18H2,(H,32,33).
What are the key properties of [3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
[3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 512.58 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-benzyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 141241389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).