3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide

C27H31F3N4O5 — CID 68829796

About 3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide

3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide (PubChem CID 68829796) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
• PubChem CID: 68829796
• Molecular Formula: C27H31F3N4O5
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.22
• IUPAC Name: 3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
• SMILES: O=C(CCN1CCC(NC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C27H31F3N4O5/c28-27(29,30)39-23-4-2-1-3-17(23)15-32-24(37)11-14-34-12-9-18(10-13-34)31-16-22(36)19-5-7-21(35)26-20(19)6-8-25(38)33-26/h1-8,18,22,31,35-36H,9-16H2,(H,32,37)(H,33,38)/t22-/m1/s1
• InChIKey: FOMXMWNSADIHED-JOCHJYFZSA-N
• XLogP: 2.93
• TPSA: 126.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?

The IUPAC name of 3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide (CID 68829796) is 3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide.

What is the SMILES notation for 3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?

The canonical SMILES for 3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide is O=C(CCN1CCC(NC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)NCc1ccccc1OC(F)(F)F.

What is the InChIKey of 3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?

The InChIKey is FOMXMWNSADIHED-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c28-27(29,30)39-23-4-2-1-3-17(23)15-32-24(37)11-14-34-12-9-18(10-13-34)31-16-22(36)19-5-7-21(35)26-20(19)6-8-25(38)33-26/h1-8,18,22,31,35-36H,9-16H2,(H,32,37)(H,33,38)/t22-/m1/s1.

What are the key properties of 3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?

3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide has a molecular weight of 548.56 g/mol, XLogP of 2.93, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 68829796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).