N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide

C33H34FN3O — CID 57398678

IUPACN,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1
InChIInChI=1S/C33H34FN3O/c1-3-37(4-2)33(38)28-14-12-25(13-15-28)31(30-9-5-7-27-8-6-20-35-32(27)30)26-18-21-36(22-19-26)23-24-10-16-29(34)17-11-24/h5-17,20H,3-4,18-19,21-23H2,1-2H3
InChIKeyJYXLNCZUBWPSBA-UHFFFAOYSA-N
MW507.65 g/mol
LogP6.95
Rot. Bonds7

About N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide

N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide (PubChem CID 57398678) has the molecular formula C33H34FN3O and a molecular weight of 507.65 g/mol. Its IUPAC name is N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
PubChem CID57398678
Molecular FormulaC33H34FN3O
Molecular Weight507.65 g/mol
Exact Mass507.27
IUPAC NameN,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1
InChIInChI=1S/C33H34FN3O/c1-3-37(4-2)33(38)28-14-12-25(13-15-28)31(30-9-5-7-27-8-6-20-35-32(27)30)26-18-21-36(22-19-26)23-24-10-16-29(34)17-11-24/h5-17,20H,3-4,18-19,21-23H2,1-2H3
InChIKeyJYXLNCZUBWPSBA-UHFFFAOYSA-N
XLogP6.95
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide (CID 57398678) is N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide is CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1.
What is the InChIKey of N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide?
The InChIKey is JYXLNCZUBWPSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O/c1-3-37(4-2)33(38)28-14-12-25(13-15-28)31(30-9-5-7-27-8-6-20-35-32(27)30)26-18-21-36(22-19-26)23-24-10-16-29(34)17-11-24/h5-17,20H,3-4,18-19,21-23H2,1-2H3.
What are the key properties of N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide?
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide has a molecular weight of 507.65 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide is sourced from PubChem (CID 57398678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).