5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide

C25H26ClN3O3 — CID 17111658

IUPAC5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1
InChIInChI=1S/C25H26ClN3O3/c1-17(2)25(31)29-14-12-28(13-15-29)21-8-6-20(7-9-21)27-24(30)23-11-10-22(32-23)18-4-3-5-19(26)16-18/h3-11,16-17H,12-15H2,1-2H3,(H,27,30)
InChIKeyCXGXNQZEXJIELY-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.16
Rot. Bonds5

About 5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide

5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide (PubChem CID 17111658) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
PubChem CID17111658
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1
InChIInChI=1S/C25H26ClN3O3/c1-17(2)25(31)29-14-12-28(13-15-29)21-8-6-20(7-9-21)27-24(30)23-11-10-22(32-23)18-4-3-5-19(26)16-18/h3-11,16-17H,12-15H2,1-2H3,(H,27,30)
InChIKeyCXGXNQZEXJIELY-UHFFFAOYSA-N
XLogP5.16
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 22775537
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17111808
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17117990
5-(3-chlorophenyl)-N-(4-methoxyphenyl)furan-2-carboxamide
CID 880701
4-chloro-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 1055951
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17319211
5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335316
5-(2,4-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335297
5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 17111700
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17118198
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17092855
5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17358177

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide (CID 17111658) is 5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide is CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1.
What is the InChIKey of 5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The InChIKey is CXGXNQZEXJIELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-17(2)25(31)29-14-12-28(13-15-29)21-8-6-20(7-9-21)27-24(30)23-11-10-22(32-23)18-4-3-5-19(26)16-18/h3-11,16-17H,12-15H2,1-2H3,(H,27,30).
What are the key properties of 5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 17111658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).