5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one

C25H28Cl2F3N3O2 — CID 22061350

About 5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one

5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one (PubChem CID 22061350) has the molecular formula C25H28Cl2F3N3O2 and a molecular weight of 530.42 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one
• PubChem CID: 22061350
• Molecular Formula: C25H28Cl2F3N3O2
• Molecular Weight: 530.42 g/mol
• Exact Mass: 529.15
• IUPAC Name: 5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one
• SMILES: Cc1cccc(N2CC(CCN3CCC(O)(C(F)(F)F)CC3)(c3ccc(Cl)c(Cl)c3)CCC2=O)n1
• InChI: InChI=1S/C25H28Cl2F3N3O2/c1-17-3-2-4-21(31-17)33-16-23(8-7-22(33)34,18-5-6-19(26)20(27)15-18)9-12-32-13-10-24(35,11-14-32)25(28,29)30/h2-6,15,35H,7-14,16H2,1H3
• InChIKey: JCLXRZFXCNDTJV-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one?

The IUPAC name of 5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one (CID 22061350) is 5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one.

What is the SMILES notation for 5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one?

The canonical SMILES for 5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one is Cc1cccc(N2CC(CCN3CCC(O)(C(F)(F)F)CC3)(c3ccc(Cl)c(Cl)c3)CCC2=O)n1.

What is the InChIKey of 5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one?

The InChIKey is JCLXRZFXCNDTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2F3N3O2/c1-17-3-2-4-21(31-17)33-16-23(8-7-22(33)34,18-5-6-19(26)20(27)15-18)9-12-32-13-10-24(35,11-14-32)25(28,29)30/h2-6,15,35H,7-14,16H2,1H3.

What are the key properties of 5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one?

5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one has a molecular weight of 530.42 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one is sourced from PubChem (CID 22061350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).