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

C21H22Cl2FN3O — CID 11396088

IUPACN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-fluorobenzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(F)c1
InChIInChI=1S/C21H22Cl2FN3O/c22-18-7-4-8-19(20(18)23)27-13-11-26(12-14-27)10-2-1-9-25-21(28)16-5-3-6-17(24)15-16/h1-8,15H,9-14H2,(H,25,28)/b2-1+
InChIKeyVCVHOTMCZLRSOP-OWOJBTEDSA-N
MW422.33 g/mol
LogP4.24
Rot. Bonds6

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

N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-fluorobenzamide (PubChem CID 11396088) 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]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-fluorobenzamide
PubChem CID11396088
Molecular FormulaC21H22Cl2FN3O
Molecular Weight422.33 g/mol
Exact Mass421.11
IUPAC NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-fluorobenzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(F)c1
InChIInChI=1S/C21H22Cl2FN3O/c22-18-7-4-8-19(20(18)23)27-13-11-26(12-14-27)10-2-1-9-25-21(28)16-5-3-6-17(24)15-16/h1-8,15H,9-14H2,(H,25,28)/b2-1+
InChIKeyVCVHOTMCZLRSOP-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

3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42858807
2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
CID 11774742
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-fluoro-1-benzofuran-2-carboxamide
CID 25141537
3-fluoro-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]benzamide
CID 112994563
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202834
N-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide
CID 75025801
4-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107696
N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide
CID 58899971
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]acetamide
CID 59671452
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-6-fluoro-2H-chromene-3-carboxamide
CID 59178312
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 3341571
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 11618583

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-fluorobenzamide?
The IUPAC name of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-fluorobenzamide (CID 11396088) is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-fluorobenzamide?
The canonical SMILES for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-fluorobenzamide is O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(F)c1.
What is the InChIKey of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-fluorobenzamide?
The InChIKey is VCVHOTMCZLRSOP-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O/c22-18-7-4-8-19(20(18)23)27-13-11-26(12-14-27)10-2-1-9-25-21(28)16-5-3-6-17(24)15-16/h1-8,15H,9-14H2,(H,25,28)/b2-1+.
What are the key properties of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-fluorobenzamide?
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-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]-3-fluorobenzamide is sourced from PubChem (CID 11396088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).