5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)

C38H43F6N3O9 — CID 54771051

About 5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)

5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 54771051) has the molecular formula C38H43F6N3O9 and a molecular weight of 799.76 g/mol. Its IUPAC name is 5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 54771051
• Molecular Formula: C38H43F6N3O9
• Molecular Weight: 799.76 g/mol
• Exact Mass: 799.29
• IUPAC Name: 5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN1CCC(c2cc(CCCOc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H41N3O5.2C2HF3O2/c1-2-37-17-15-25(16-18-37)29-20-23(7-12-30(29)38)4-3-19-42-26-8-5-24(6-9-26)21-35-22-32(40)27-10-13-31(39)34-28(27)11-14-33(41)36-34;2*3-2(4,5)1(6)7/h5-14,20,25,32,35,38-40H,2-4,15-19,21-22H2,1H3,(H,36,41);2*(H,6,7)/t32-;;/m0../s1
• InChIKey: ZRDUTHGZCIGYJE-GDCSGTLQSA-N
• XLogP: 6.24
• TPSA: 192.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.76
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 54771051) is 5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid) is CCN1CCC(c2cc(CCCOc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZRDUTHGZCIGYJE-GDCSGTLQSA-N. The full InChI is InChI=1S/C34H41N3O5.2C2HF3O2/c1-2-37-17-15-25(16-18-37)29-20-23(7-12-30(29)38)4-3-19-42-26-8-5-24(6-9-26)21-35-22-32(40)27-10-13-31(39)34-28(27)11-14-33(41)36-34;2*3-2(4,5)1(6)7/h5-14,20,25,32,35,38-40H,2-4,15-19,21-22H2,1H3,(H,36,41);2*(H,6,7)/t32-;;/m0../s1.

What are the key properties of 5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)?

5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 799.76 g/mol, XLogP of 6.24, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[[4-[3-[3-(1-ethylpiperidin-4-yl)-4-hydroxyphenyl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 54771051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).