1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

C26H33FN4O2 — CID 55838933

IUPAC1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C26H33FN4O2/c27-24-8-6-21(7-9-24)18-28-26(33)23-10-12-29(13-11-23)20-25(32)31-16-14-30(15-17-31)19-22-4-2-1-3-5-22/h1-9,23H,10-20H2,(H,28,33)
InChIKeyFOZIULTZJNNIIY-UHFFFAOYSA-N
MW452.57 g/mol
LogP2.50
Rot. Bonds7

About 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 55838933) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID55838933
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C26H33FN4O2/c27-24-8-6-21(7-9-24)18-28-26(33)23-10-12-29(13-11-23)20-25(32)31-16-14-30(15-17-31)19-22-4-2-1-3-5-22/h1-9,23H,10-20H2,(H,28,33)
InChIKeyFOZIULTZJNNIIY-UHFFFAOYSA-N
XLogP2.50
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(benzylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 52682822
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 17439386
N-[(4-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 46774662
N-[(4-fluorophenyl)methyl]-1-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 78902356
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 99827159
N-benzyl-1-[2-(4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 26456587
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
1-benzyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 46774277
1-benzyl-N-[[4-(ethylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 136579023

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (CID 55838933) is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is O=C(NCc1ccc(F)cc1)C1CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is FOZIULTZJNNIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c27-24-8-6-21(7-9-24)18-28-26(33)23-10-12-29(13-11-23)20-25(32)31-16-14-30(15-17-31)19-22-4-2-1-3-5-22/h1-9,23H,10-20H2,(H,28,33).
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 452.57 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55838933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).