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

C29H24Cl3N3O4 — CID 17092855

IUPACN-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2)CC1
InChIInChI=1S/C29H24Cl3N3O4/c1-38-26-9-3-19(30)17-22(26)29(37)35-14-12-34(13-15-35)21-6-4-20(5-7-21)33-28(36)27-11-10-25(39-27)18-2-8-23(31)24(32)16-18/h2-11,16-17H,12-15H2,1H3,(H,33,36)
InChIKeyMEGHWBYJVUCIKU-UHFFFAOYSA-N
MW584.89 g/mol
LogP7.13
Rot. Bonds6

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

N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17092855) has the molecular formula C29H24Cl3N3O4 and a molecular weight of 584.89 g/mol. Its IUPAC name is N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17092855
Molecular FormulaC29H24Cl3N3O4
Molecular Weight584.89 g/mol
Exact Mass583.08
IUPAC NameN-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2)CC1
InChIInChI=1S/C29H24Cl3N3O4/c1-38-26-9-3-19(30)17-22(26)29(37)35-14-12-34(13-15-35)21-6-4-20(5-7-21)33-28(36)27-11-10-25(39-27)18-2-8-23(31)24(32)16-18/h2-11,16-17H,12-15H2,1H3,(H,33,36)
InChIKeyMEGHWBYJVUCIKU-UHFFFAOYSA-N
XLogP7.13
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 17092847
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17092844
(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 17092837
5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17358177
2-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092733
(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 17092833
3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092737
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
CID 17092762
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 17092794
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 17092937
5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335316
5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17111658

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 17092855) is N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2)CC1.
What is the InChIKey of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is MEGHWBYJVUCIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3N3O4/c1-38-26-9-3-19(30)17-22(26)29(37)35-14-12-34(13-15-35)21-6-4-20(5-7-21)33-28(36)27-11-10-25(39-27)18-2-8-23(31)24(32)16-18/h2-11,16-17H,12-15H2,1H3,(H,33,36).
What are the key properties of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 584.89 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17092855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).