N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide

C29H32FN3O — CID 57394195

IUPACN,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccn2)cc1
InChIInChI=1S/C29H32FN3O/c1-3-33(4-2)29(34)25-12-10-23(11-13-25)28(27-7-5-6-18-31-27)24-16-19-32(20-17-24)21-22-8-14-26(30)15-9-22/h5-15,18H,3-4,16-17,19-21H2,1-2H3
InChIKeyHYHLRMXRROJIRV-UHFFFAOYSA-N
MW457.59 g/mol
LogP5.80
Rot. Bonds7

About N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide

N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide (PubChem CID 57394195) has the molecular formula C29H32FN3O and a molecular weight of 457.59 g/mol. Its IUPAC name is N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide
PubChem CID57394195
Molecular FormulaC29H32FN3O
Molecular Weight457.59 g/mol
Exact Mass457.25
IUPAC NameN,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccn2)cc1
InChIInChI=1S/C29H32FN3O/c1-3-33(4-2)29(34)25-12-10-23(11-13-25)28(27-7-5-6-18-31-27)24-16-19-32(20-17-24)21-22-8-14-26(30)15-9-22/h5-15,18H,3-4,16-17,19-21H2,1-2H3
InChIKeyHYHLRMXRROJIRV-UHFFFAOYSA-N
XLogP5.80
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 55.80
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]-pyridin-2-ylmethyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide (CID 57394195) is N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide is CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccn2)cc1.
What is the InChIKey of N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide?
The InChIKey is HYHLRMXRROJIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O/c1-3-33(4-2)29(34)25-12-10-23(11-13-25)28(27-7-5-6-18-31-27)24-16-19-32(20-17-24)21-22-8-14-26(30)15-9-22/h5-15,18H,3-4,16-17,19-21H2,1-2H3.
What are the key properties of N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide?
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide has a molecular weight of 457.59 g/mol, XLogP of 5.80, 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]-pyridin-2-ylmethyl]benzamide is sourced from PubChem (CID 57394195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).