2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide

C28H32ClFN4O — CID 43956917

IUPAC2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
SMILESCN(C)c1ccc(C(CNC(=O)Cc2ccc(Cl)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H32ClFN4O/c1-32(2)25-11-5-22(6-12-25)27(20-31-28(35)19-21-3-7-23(29)8-4-21)34-17-15-33(16-18-34)26-13-9-24(30)10-14-26/h3-14,27H,15-20H2,1-2H3,(H,31,35)
InChIKeyXWQPYXJHJIUJQX-UHFFFAOYSA-N
MW495.04 g/mol
LogP4.77
Rot. Bonds8

About 2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide

2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide (PubChem CID 43956917) has the molecular formula C28H32ClFN4O and a molecular weight of 495.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
PubChem CID43956917
Molecular FormulaC28H32ClFN4O
Molecular Weight495.04 g/mol
Exact Mass494.22
IUPAC Name2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
SMILESCN(C)c1ccc(C(CNC(=O)Cc2ccc(Cl)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H32ClFN4O/c1-32(2)25-11-5-22(6-12-25)27(20-31-28(35)19-21-3-7-23(29)8-4-21)34-17-15-33(16-18-34)26-13-9-24(30)10-14-26/h3-14,27H,15-20H2,1-2H3,(H,31,35)
InChIKeyXWQPYXJHJIUJQX-UHFFFAOYSA-N
XLogP4.77
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.04
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]acetamide
CID 7496263
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
CID 43956957
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496721
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 43956934
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 43956967
2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide
CID 30509465
[2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate
CID 43956984
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 112503799
benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 43957003
2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 43956969
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide
CID 27420536
N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 30774053

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide (CID 43956917) is 2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide is CN(C)c1ccc(C(CNC(=O)Cc2ccc(Cl)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide?
The InChIKey is XWQPYXJHJIUJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O/c1-32(2)25-11-5-22(6-12-25)27(20-31-28(35)19-21-3-7-23(29)8-4-21)34-17-15-33(16-18-34)26-13-9-24(30)10-14-26/h3-14,27H,15-20H2,1-2H3,(H,31,35).
What are the key properties of 2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide?
2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide has a molecular weight of 495.04 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 43956917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).