5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)

C26H26F6N2O5 — CID 46742372

IUPAC5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1ccc(CN2CCC(Cc3ccccc3)CC2)c2cccnc12
InChIInChI=1S/C22H24N2O.2C2HF3O2/c25-21-9-8-19(20-7-4-12-23-22(20)21)16-24-13-10-18(11-14-24)15-17-5-2-1-3-6-17;2*3-2(4,5)1(6)7/h1-9,12,18,25H,10-11,13-16H2;2*(H,6,7)
InChIKeyIHUGOJXAXJPQKH-UHFFFAOYSA-N
MW560.49 g/mol
LogP5.66
Rot. Bonds4

About 5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)

5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46742372) has the molecular formula C26H26F6N2O5 and a molecular weight of 560.49 g/mol. Its IUPAC name is 5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID46742372
Molecular FormulaC26H26F6N2O5
Molecular Weight560.49 g/mol
Exact Mass560.17
IUPAC Name5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1ccc(CN2CCC(Cc3ccccc3)CC2)c2cccnc12
InChIInChI=1S/C22H24N2O.2C2HF3O2/c25-21-9-8-19(20-7-4-12-23-22(20)21)16-24-13-10-18(11-14-24)15-17-5-2-1-3-6-17;2*3-2(4,5)1(6)7/h1-9,12,18,25H,10-11,13-16H2;2*(H,6,7)
InChIKeyIHUGOJXAXJPQKH-UHFFFAOYSA-N
XLogP5.66
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid) (CID 46742372) is 5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1ccc(CN2CCC(Cc3ccccc3)CC2)c2cccnc12.
What is the InChIKey of 5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IHUGOJXAXJPQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O.2C2HF3O2/c25-21-9-8-19(20-7-4-12-23-22(20)21)16-24-13-10-18(11-14-24)15-17-5-2-1-3-6-17;2*3-2(4,5)1(6)7/h1-9,12,18,25H,10-11,13-16H2;2*(H,6,7).
What are the key properties of 5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)?
5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.49 g/mol, XLogP of 5.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylpiperidin-1-yl)methyl]quinolin-8-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46742372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).