[3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C38H46F6N4O6S — CID 123853807

About [3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 123853807) has the molecular formula C38H46F6N4O6S and a molecular weight of 800.86 g/mol. Its IUPAC name is [3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 123853807
• Molecular Formula: C38H46F6N4O6S
• Molecular Weight: 800.86 g/mol
• Exact Mass: 800.30
• IUPAC Name: [3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(c2ccccc2OCCCC(O)O)(N(C)C)CC1
• InChI: InChI=1S/C38H46F6N4O6S/c1-4-9-30-36(54-25-22-31(55-24-25)38(42,43)44,14-8-18-48(30)33(51)26-23-45-17-13-27(26)37(39,40)41)34(52)47-19-15-35(16-20-47,46(2)3)28-10-5-6-11-29(28)53-21-7-12-32(49)50/h5-6,10-11,13,17,22-24,30,32,49-50H,4,7-9,12,14-16,18-21H2,1-3H3
• InChIKey: UXIUOTHZSVJUSA-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 115.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.86
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The IUPAC name of [3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 123853807) is [3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

What is the SMILES notation for [3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The canonical SMILES for [3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(c2ccccc2OCCCC(O)O)(N(C)C)CC1.

What is the InChIKey of [3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The InChIKey is UXIUOTHZSVJUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F6N4O6S/c1-4-9-30-36(54-25-22-31(55-24-25)38(42,43)44,14-8-18-48(30)33(51)26-23-45-17-13-27(26)37(39,40)41)34(52)47-19-15-35(16-20-47,46(2)3)28-10-5-6-11-29(28)53-21-7-12-32(49)50/h5-6,10-11,13,17,22-24,30,32,49-50H,4,7-9,12,14-16,18-21H2,1-3H3.

What are the key properties of [3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

[3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 800.86 g/mol, XLogP of 6.95, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 123853807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).