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

C28H23Cl2N3O3 — CID 17319178

IUPACN-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C28H23Cl2N3O3/c29-21-11-10-20(18-22(21)30)25-12-13-26(36-25)27(34)31-23-8-4-5-9-24(23)32-14-16-33(17-15-32)28(35)19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,31,34)
InChIKeyZRYPCDQRAFTAQX-UHFFFAOYSA-N
MW520.42 g/mol
LogP6.47
Rot. Bonds5

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

N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17319178) has the molecular formula C28H23Cl2N3O3 and a molecular weight of 520.42 g/mol. Its IUPAC name is N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17319178
Molecular FormulaC28H23Cl2N3O3
Molecular Weight520.42 g/mol
Exact Mass519.11
IUPAC NameN-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C28H23Cl2N3O3/c29-21-11-10-20(18-22(21)30)25-12-13-26(36-25)27(34)31-23-8-4-5-9-24(23)32-14-16-33(17-15-32)28(35)19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,31,34)
InChIKeyZRYPCDQRAFTAQX-UHFFFAOYSA-N
XLogP6.47
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 17319178) is N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is ZRYPCDQRAFTAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O3/c29-21-11-10-20(18-22(21)30)25-12-13-26(36-25)27(34)31-23-8-4-5-9-24(23)32-14-16-33(17-15-32)28(35)19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,31,34).
What are the key properties of N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 520.42 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17319178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).