N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide

C21H22Cl2FN3O — CID 11281627

IUPACN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22Cl2FN3O/c22-18-4-3-5-19(20(18)23)27-14-12-26(13-15-27)11-2-1-10-25-21(28)16-6-8-17(24)9-7-16/h1-9H,10-15H2,(H,25,28)/b2-1+
InChIKeyUXMSMPLWAVJIOJ-OWOJBTEDSA-N
MW422.33 g/mol
LogP4.24
Rot. Bonds6

About N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide

N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide (PubChem CID 11281627) has the molecular formula C21H22Cl2FN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide
PubChem CID11281627
Molecular FormulaC21H22Cl2FN3O
Molecular Weight422.33 g/mol
Exact Mass421.11
IUPAC NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22Cl2FN3O/c22-18-4-3-5-19(20(18)23)27-14-12-26(13-15-27)11-2-1-10-25-21(28)16-6-8-17(24)9-7-16/h1-9H,10-15H2,(H,25,28)/b2-1+
InChIKeyUXMSMPLWAVJIOJ-OWOJBTEDSA-N
XLogP4.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ngb 2904
CID 9891901
1-(3-Chlorophenyl)-4-(4-methylbenzoyl)piperazine
CID 749123
4-(3-Chlorophenyl)piperazinyl 3-methylphenyl ketone
CID 4006554
Biphenylene-2-carboxylic acid {4-[4-(2,3-dichloro-phenyl)-piperazin-1-yl]-butyl}-amide
CID 21460314
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)-trans-but-2-enyl)-4-(6-oxo-1,6-dihydropyridin-2-yl)benzamide
CID 44427820
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide
CID 70696192
N-(2-(4-(4-chlorophenyl)piperazin-1-yl)ethyl)-4-fluorobenzamide
CID 42266988
1-(4-Chlorobenzoyl)-4-(4-chlorophenyl)piperazine
CID 897167
2-[3-[4-(2,3-Dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one
CID 44582490
Methanone, (4-chlorophenyl)[4-(4-fluorophenyl)-1-piperazinyl]-
CID 720118
N-(2,3-dichlorophenyl)benzamide
CID 836242
1-(3-Chlorophenyl)-4-(4-fluorobenzoyl)piperazine
CID 681767

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide?
The IUPAC name of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide (CID 11281627) is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide?
The canonical SMILES for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide is O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide?
The InChIKey is UXMSMPLWAVJIOJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O/c22-18-4-3-5-19(20(18)23)27-14-12-26(13-15-27)11-2-1-10-25-21(28)16-6-8-17(24)9-7-16/h1-9H,10-15H2,(H,25,28)/b2-1+.
What are the key properties of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide?
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide has a molecular weight of 422.33 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-fluorobenzamide is sourced from PubChem (CID 11281627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).