4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol

C26H34ClF3N2O2 — CID 58589195

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol (PubChem CID 58589195) has the molecular formula C26H34ClF3N2O2 and a molecular weight of 499.02 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol
• PubChem CID: 58589195
• Molecular Formula: C26H34ClF3N2O2
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.23
• IUPAC Name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol
• SMILES: CNCCCCOc1ccc(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C)c1C
• InChI: InChI=1S/C26H34ClF3N2O2/c1-18-19(2)24(34-15-5-4-12-31-3)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/h6-9,16,31,33H,4-5,10-15,17H2,1-3H3
• InChIKey: IPJKGRBRLBTSHZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
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-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol?

The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol (CID 58589195) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol.

What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol?

The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol is CNCCCCOc1ccc(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C)c1C.

What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol?

The InChIKey is IPJKGRBRLBTSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClF3N2O2/c1-18-19(2)24(34-15-5-4-12-31-3)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/h6-9,16,31,33H,4-5,10-15,17H2,1-3H3.

What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol?

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol has a molecular weight of 499.02 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 58589195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).