1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C26H23F6N3O5 — CID 46742361

IUPAC1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#CC1(c2ccccc2)CCN(Cc2ccc(O)c3ncccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3O.2C2HF3O2/c23-16-22(18-5-2-1-3-6-18)10-13-25(14-11-22)15-17-8-9-20(26)21-19(17)7-4-12-24-21;2*3-2(4,5)1(6)7/h1-9,12,26H,10-11,13-15H2;2*(H,6,7)
InChIKeyCNOVYYLJIIDYGO-UHFFFAOYSA-N
MW571.47 g/mol
LogP5.26
Rot. Bonds3

About 1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)

1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46742361) has the molecular formula C26H23F6N3O5 and a molecular weight of 571.47 g/mol. Its IUPAC name is 1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID46742361
Molecular FormulaC26H23F6N3O5
Molecular Weight571.47 g/mol
Exact Mass571.15
IUPAC Name1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#CC1(c2ccccc2)CCN(Cc2ccc(O)c3ncccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3O.2C2HF3O2/c23-16-22(18-5-2-1-3-6-18)10-13-25(14-11-22)15-17-8-9-20(26)21-19(17)7-4-12-24-21;2*3-2(4,5)1(6)7/h1-9,12,26H,10-11,13-15H2;2*(H,6,7)
InChIKeyCNOVYYLJIIDYGO-UHFFFAOYSA-N
XLogP5.26
TPSA134.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.47
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 46742361) is 1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#CC1(c2ccccc2)CCN(Cc2ccc(O)c3ncccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CNOVYYLJIIDYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O.2C2HF3O2/c23-16-22(18-5-2-1-3-6-18)10-13-25(14-11-22)15-17-8-9-20(26)21-19(17)7-4-12-24-21;2*3-2(4,5)1(6)7/h1-9,12,26H,10-11,13-15H2;2*(H,6,7).
What are the key properties of 1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.47 g/mol, XLogP of 5.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-hydroxyquinolin-5-yl)methyl]-4-phenylpiperidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46742361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).