4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane

C28H40ClF3N2O2 — CID 143169558

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane (PubChem CID 143169558) has the molecular formula C28H40ClF3N2O2 and a molecular weight of 529.09 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane.

Molecular Properties

• Compound Name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane
• PubChem CID: 143169558
• Molecular Formula: C28H40ClF3N2O2
• Molecular Weight: 529.09 g/mol
• Exact Mass: 528.27
• IUPAC Name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane
• SMILES: CC.Cc1c(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc(OCCCN(C)C)c1C
• InChI: InChI=1S/C26H34ClF3N2O2.C2H6/c1-18-19(2)24(34-15-5-12-31(3)4)9-6-20(18)17-32-13-10-25(33,11-14-32)21-7-8-23(27)22(16-21)26(28,29)30;1-2/h6-9,16,33H,5,10-15,17H2,1-4H3;1-2H3
• InChIKey: JETNZDKMMKAKGM-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.09
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane?

The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane (CID 143169558) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane.

What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane?

The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane is CC.Cc1c(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc(OCCCN(C)C)c1C.

What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane?

The InChIKey is JETNZDKMMKAKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClF3N2O2.C2H6/c1-18-19(2)24(34-15-5-12-31(3)4)9-6-20(18)17-32-13-10-25(33,11-14-32)21-7-8-23(27)22(16-21)26(28,29)30;1-2/h6-9,16,33H,5,10-15,17H2,1-4H3;1-2H3.

What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane?

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane has a molecular weight of 529.09 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane is sourced from PubChem (CID 143169558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).