6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide

C42H47F6N5O2 — CID 53464938

About 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide

6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide (PubChem CID 53464938) has the molecular formula C42H47F6N5O2 and a molecular weight of 767.86 g/mol. Its IUPAC name is 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
• PubChem CID: 53464938
• Molecular Formula: C42H47F6N5O2
• Molecular Weight: 767.86 g/mol
• Exact Mass: 767.36
• IUPAC Name: 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
• SMILES: COC1CCN(c2ccc3nc(-c4cccc(C(F)(F)F)c4)c(CN4CCC(N5CCCCC5)CC4)c(C(=O)NC(c4ccccc4)C(F)(F)F)c3c2)CC1
• InChI: InChI=1S/C42H47F6N5O2/c1-55-33-17-23-53(24-18-33)32-13-14-36-34(26-32)37(40(54)50-39(42(46,47)48)28-9-4-2-5-10-28)35(38(49-36)29-11-8-12-30(25-29)41(43,44)45)27-51-21-15-31(16-22-51)52-19-6-3-7-20-52/h2,4-5,8-14,25-26,31,33,39H,3,6-7,15-24,27H2,1H3,(H,50,54)
• InChIKey: OGUBBGUJOMGZLL-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.86
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

The IUPAC name of 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide (CID 53464938) is 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide.

What is the SMILES notation for 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

The canonical SMILES for 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide is COC1CCN(c2ccc3nc(-c4cccc(C(F)(F)F)c4)c(CN4CCC(N5CCCCC5)CC4)c(C(=O)NC(c4ccccc4)C(F)(F)F)c3c2)CC1.

What is the InChIKey of 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

The InChIKey is OGUBBGUJOMGZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F6N5O2/c1-55-33-17-23-53(24-18-33)32-13-14-36-34(26-32)37(40(54)50-39(42(46,47)48)28-9-4-2-5-10-28)35(38(49-36)29-11-8-12-30(25-29)41(43,44)45)27-51-21-15-31(16-22-51)52-19-6-3-7-20-52/h2,4-5,8-14,25-26,31,33,39H,3,6-7,15-24,27H2,1H3,(H,50,54).

What are the key properties of 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide has a molecular weight of 767.86 g/mol, XLogP of 9.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 53464938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).