1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide

C24H27FN4O3 — CID 46443168

IUPAC1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)C3CCCN(C(=O)c4ccc(F)cc4)C3)cc2)CCN1
InChIInChI=1S/C24H27FN4O3/c25-20-7-5-18(6-8-20)24(32)29-12-1-2-19(15-29)23(31)27-14-17-3-9-21(10-4-17)28-13-11-26-22(30)16-28/h3-10,19H,1-2,11-16H2,(H,26,30)(H,27,31)
InChIKeyAHYFSVXLYNENPB-UHFFFAOYSA-N
MW438.50 g/mol
LogP1.93
Rot. Bonds5

About 1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide

1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 46443168) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID46443168
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)C3CCCN(C(=O)c4ccc(F)cc4)C3)cc2)CCN1
InChIInChI=1S/C24H27FN4O3/c25-20-7-5-18(6-8-20)24(32)29-12-1-2-19(15-29)23(31)27-14-17-3-9-21(10-4-17)28-13-11-26-22(30)16-28/h3-10,19H,1-2,11-16H2,(H,26,30)(H,27,31)
InChIKeyAHYFSVXLYNENPB-UHFFFAOYSA-N
XLogP1.93
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorobenzoyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 55657080
1-(4-fluorobenzoyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55454977
1-(3,5-dimethylbenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46488775
(3R)-1-(4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 8713114
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
1-(4-fluorobenzoyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 46403336
1-(4-fluorobenzoyl)-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 18103397
(3S)-1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94082445
1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 50804043
(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 94021500
1-(4-fluorobenzoyl)-N-[(6-methoxy-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 51306191
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide
CID 18119554

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide (CID 46443168) is 1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide is O=C1CN(c2ccc(CNC(=O)C3CCCN(C(=O)c4ccc(F)cc4)C3)cc2)CCN1.
What is the InChIKey of 1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is AHYFSVXLYNENPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c25-20-7-5-18(6-8-20)24(32)29-12-1-2-19(15-29)23(31)27-14-17-3-9-21(10-4-17)28-13-11-26-22(30)16-28/h3-10,19H,1-2,11-16H2,(H,26,30)(H,27,31).
What are the key properties of 1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide?
1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 46443168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).