5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide

C26H27Cl2N3O3 — CID 17335316

IUPAC5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1
InChIInChI=1S/C26H27Cl2N3O3/c1-17(2)15-25(32)31-13-11-30(12-14-31)20-6-4-19(5-7-20)29-26(33)24-10-9-23(34-24)21-16-18(27)3-8-22(21)28/h3-10,16-17H,11-15H2,1-2H3,(H,29,33)
InChIKeySSOZKTXFJCFDKE-UHFFFAOYSA-N
MW500.43 g/mol
LogP6.20
Rot. Bonds6

About 5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide

5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide (PubChem CID 17335316) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
PubChem CID17335316
Molecular FormulaC26H27Cl2N3O3
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC Name5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1
InChIInChI=1S/C26H27Cl2N3O3/c1-17(2)15-25(32)31-13-11-30(12-14-31)20-6-4-19(5-7-20)29-26(33)24-10-9-23(34-24)21-16-18(27)3-8-22(21)28/h3-10,16-17H,11-15H2,1-2H3,(H,29,33)
InChIKeySSOZKTXFJCFDKE-UHFFFAOYSA-N
XLogP6.20
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 56.20
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-(2,4-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335297
5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 17118271
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17335356
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 17092847
5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17111658
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
CID 3619505
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17092855
N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17334534
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-5-nitrobenzamide
CID 17335284
5-(2,5-dichlorophenyl)-N-[4-(methylcarbamoyl)phenyl]furan-2-carboxamide
CID 9091487
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 3958836
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 17335283

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide (CID 17335316) is 5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1.
What is the InChIKey of 5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The InChIKey is SSOZKTXFJCFDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c1-17(2)15-25(32)31-13-11-30(12-14-31)20-6-4-19(5-7-20)29-26(33)24-10-9-23(34-24)21-16-18(27)3-8-22(21)28/h3-10,16-17H,11-15H2,1-2H3,(H,29,33).
What are the key properties of 5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 500.43 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 17335316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).