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

C29H24Cl3N3O3 — CID 3958836

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

N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide (PubChem CID 3958836) has the molecular formula C29H24Cl3N3O3 and a molecular weight of 568.89 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 3958836
• Molecular Formula: C29H24Cl3N3O3
• Molecular Weight: 568.89 g/mol
• Exact Mass: 567.09
• IUPAC Name: N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
• SMILES: Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2Cl)CC1
• InChI: InChI=1S/C29H24Cl3N3O3/c1-18-4-2-3-5-21(18)29(37)35-14-12-34(13-15-35)25-9-7-20(17-24(25)32)33-28(36)27-11-10-26(38-27)22-16-19(30)6-8-23(22)31/h2-11,16-17H,12-15H2,1H3,(H,33,36)
• InChIKey: WPUFJNKILCQNNT-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.89
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide (CID 3958836) is N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2Cl)CC1.

What is the InChIKey of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?

The InChIKey is WPUFJNKILCQNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3N3O3/c1-18-4-2-3-5-21(18)29(37)35-14-12-34(13-15-35)25-9-7-20(17-24(25)32)33-28(36)27-11-10-26(38-27)22-16-19(30)6-8-23(22)31/h2-11,16-17H,12-15H2,1H3,(H,33,36).

What are the key properties of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?

N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide has a molecular weight of 568.89 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 3958836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).