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

C24H31F3N4O4S — CID 141241447

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

(4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 141241447) has the molecular formula C24H31F3N4O4S and a molecular weight of 528.60 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
• PubChem CID: 141241447
• Molecular Formula: C24H31F3N4O4S
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.20
• IUPAC Name: (4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
• SMILES: Cc1ccc(C2CC(c3cc(CS(C)(=O)=O)[nH]n3)CN(C(=O)N3CCC(O)CC3)C2)cc1C(F)(F)F
• InChI: InChI=1S/C24H31F3N4O4S/c1-15-3-4-16(10-21(15)24(25,26)27)17-9-18(22-11-19(28-29-22)14-36(2,34)35)13-31(12-17)23(33)30-7-5-20(32)6-8-30/h3-4,10-11,17-18,20,32H,5-9,12-14H2,1-2H3,(H,28,29)
• InChIKey: LPZHRSPERZKVLR-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 106.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The IUPAC name of (4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 141241447) is (4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The canonical SMILES for (4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is Cc1ccc(C2CC(c3cc(CS(C)(=O)=O)[nH]n3)CN(C(=O)N3CCC(O)CC3)C2)cc1C(F)(F)F.

What is the InChIKey of (4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The InChIKey is LPZHRSPERZKVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O4S/c1-15-3-4-16(10-21(15)24(25,26)27)17-9-18(22-11-19(28-29-22)14-36(2,34)35)13-31(12-17)23(33)30-7-5-20(32)6-8-30/h3-4,10-11,17-18,20,32H,5-9,12-14H2,1-2H3,(H,28,29).

What are the key properties of (4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

(4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 528.60 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxypiperidin-1-yl)-[3-[5-(methylsulfonylmethyl)-1H-pyrazol-3-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 141241447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).