4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide

C23H28ClFN4O2 — CID 34989376

IUPAC4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28ClFN4O2/c24-19-5-3-18(4-6-19)23(31)27-11-1-2-22(30)26-12-13-28-14-16-29(17-15-28)21-9-7-20(25)8-10-21/h3-10H,1-2,11-17H2,(H,26,30)(H,27,31)
InChIKeyFQAURSDSIPFWNK-UHFFFAOYSA-N
MW446.95 g/mol
LogP2.93
Rot. Bonds9

About 4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide

4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide (PubChem CID 34989376) has the molecular formula C23H28ClFN4O2 and a molecular weight of 446.95 g/mol. Its IUPAC name is 4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide
PubChem CID34989376
Molecular FormulaC23H28ClFN4O2
Molecular Weight446.95 g/mol
Exact Mass446.19
IUPAC Name4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28ClFN4O2/c24-19-5-3-18(4-6-19)23(31)27-11-1-2-22(30)26-12-13-28-14-16-29(17-15-28)21-9-7-20(25)8-10-21/h3-10H,1-2,11-17H2,(H,26,30)(H,27,31)
InChIKeyFQAURSDSIPFWNK-UHFFFAOYSA-N
XLogP2.93
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266927
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 42266990
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(methylamino)butanamide
CID 119902194
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266693
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3,4-difluorobenzamide
CID 42273607
3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266643
4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide
CID 86944721
2-(4-fluorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 42266590
4-fluoro-N-[4-oxo-4-(3-piperazin-1-ylpropylamino)butyl]benzamide
CID 119391611
4-chloro-N-[4-[2-(4-fluorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27256594
2-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 42266962
4-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224820

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide (CID 34989376) is 4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide is O=C(CCCNC(=O)c1ccc(Cl)cc1)NCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide?
The InChIKey is FQAURSDSIPFWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O2/c24-19-5-3-18(4-6-19)23(31)27-11-1-2-22(30)26-12-13-28-14-16-29(17-15-28)21-9-7-20(25)8-10-21/h3-10H,1-2,11-17H2,(H,26,30)(H,27,31).
What are the key properties of 4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide has a molecular weight of 446.95 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 34989376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).