morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone

C41H45F6N5O2 — CID 123969450

About morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone

morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone (PubChem CID 123969450) has the molecular formula C41H45F6N5O2 and a molecular weight of 753.83 g/mol. Its IUPAC name is morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone.

Molecular Properties

• Compound Name: morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone
• PubChem CID: 123969450
• Molecular Formula: C41H45F6N5O2
• Molecular Weight: 753.83 g/mol
• Exact Mass: 753.35
• IUPAC Name: morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone
• SMILES: O=C(c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(CNC(c3ccccc3)C(F)(F)F)c2c1)N1CCOCC1
• InChI: InChI=1S/C41H45F6N5O2/c42-40(43,44)31-11-7-10-29(24-31)37-35(27-50-18-14-32(15-19-50)51-16-5-2-6-17-51)34(26-48-38(41(45,46)47)28-8-3-1-4-9-28)33-25-30(12-13-36(33)49-37)39(53)52-20-22-54-23-21-52/h1,3-4,7-13,24-25,32,38,48H,2,5-6,14-23,26-27H2
• InChIKey: WUWGHQJWUZNQTL-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.83
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone?

The IUPAC name of morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone (CID 123969450) is morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone.

What is the SMILES notation for morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone?

The canonical SMILES for morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone is O=C(c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(CNC(c3ccccc3)C(F)(F)F)c2c1)N1CCOCC1.

What is the InChIKey of morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone?

The InChIKey is WUWGHQJWUZNQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F6N5O2/c42-40(43,44)31-11-7-10-29(24-31)37-35(27-50-18-14-32(15-19-50)51-16-5-2-6-17-51)34(26-48-38(41(45,46)47)28-8-3-1-4-9-28)33-25-30(12-13-36(33)49-37)39(53)52-20-22-54-23-21-52/h1,3-4,7-13,24-25,32,38,48H,2,5-6,14-23,26-27H2.

What are the key properties of morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone?

morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone has a molecular weight of 753.83 g/mol, XLogP of 8.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for morpholin-4-yl-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]quinolin-6-yl]methanone is sourced from PubChem (CID 123969450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).