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

C27H36ClF3N2O2 — CID 58588621

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

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol (PubChem CID 58588621) has the molecular formula C27H36ClF3N2O2 and a molecular weight of 513.04 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol
• PubChem CID: 58588621
• Molecular Formula: C27H36ClF3N2O2
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.24
• IUPAC Name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol
• SMILES: Cc1c(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc(OCCCCN(C)C)c1C
• InChI: InChI=1S/C27H36ClF3N2O2/c1-19-20(2)25(35-16-6-5-13-32(3)4)10-7-21(19)18-33-14-11-26(34,12-15-33)22-8-9-24(28)23(17-22)27(29,30)31/h7-10,17,34H,5-6,11-16,18H2,1-4H3
• InChIKey: UYZMTSUEHOTATJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	6.18
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-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol?

The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol (CID 58588621) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol.

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

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

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

The InChIKey is UYZMTSUEHOTATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClF3N2O2/c1-19-20(2)25(35-16-6-5-13-32(3)4)10-7-21(19)18-33-14-11-26(34,12-15-33)22-8-9-24(28)23(17-22)27(29,30)31/h7-10,17,34H,5-6,11-16,18H2,1-4H3.

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

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol has a molecular weight of 513.04 g/mol, XLogP of 6.18, 9 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-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 58588621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).