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

C38H43F3N4O2 — CID 53465001

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

6-ethoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53465001) has the molecular formula C38H43F3N4O2 and a molecular weight of 644.78 g/mol. Its IUPAC name is 6-ethoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-ethoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• PubChem CID: 53465001
• Molecular Formula: C38H43F3N4O2
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.33
• IUPAC Name: 6-ethoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• SMILES: CCOc1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2c1
• InChI: InChI=1S/C38H43F3N4O2/c1-3-47-31-15-16-34-32(24-31)35(37(46)42-26(2)27-11-6-4-7-12-27)33(36(43-34)28-13-10-14-29(23-28)38(39,40)41)25-44-21-17-30(18-22-44)45-19-8-5-9-20-45/h4,6-7,10-16,23-24,26,30H,3,5,8-9,17-22,25H2,1-2H3,(H,42,46)/t26-/m0/s1
• InChIKey: PCZVEVIXVHFDFO-SANMLTNESA-N
• XLogP: 8.26
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-ethoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53465001) is 6-ethoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

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

The canonical SMILES for 6-ethoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is CCOc1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2c1.

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

The InChIKey is PCZVEVIXVHFDFO-SANMLTNESA-N. The full InChI is InChI=1S/C38H43F3N4O2/c1-3-47-31-15-16-34-32(24-31)35(37(46)42-26(2)27-11-6-4-7-12-27)33(36(43-34)28-13-10-14-29(23-28)38(39,40)41)25-44-21-17-30(18-22-44)45-19-8-5-9-20-45/h4,6-7,10-16,23-24,26,30H,3,5,8-9,17-22,25H2,1-2H3,(H,42,46)/t26-/m0/s1.

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

6-ethoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 644.78 g/mol, XLogP of 8.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53465001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).