N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide

C29H26Cl2N4O5 — CID 43913297

About N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide

N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide (PubChem CID 43913297) has the molecular formula C29H26Cl2N4O5 and a molecular weight of 581.46 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 43913297
• Molecular Formula: C29H26Cl2N4O5
• Molecular Weight: 581.46 g/mol
• Exact Mass: 580.13
• IUPAC Name: N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
• SMILES: COc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCN(Cc5ccccc5Cl)CC4)c(Cl)c3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H26Cl2N4O5/c1-39-21-7-8-22(26(17-21)35(37)38)27-10-11-28(40-27)29(36)32-20-6-9-25(24(31)16-20)34-14-12-33(13-15-34)18-19-4-2-3-5-23(19)30/h2-11,16-17H,12-15,18H2,1H3,(H,32,36)
• InChIKey: QXSMYBHKPPEWIN-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 101.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.46
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide (CID 43913297) is N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide is COc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCN(Cc5ccccc5Cl)CC4)c(Cl)c3)o2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?

The InChIKey is QXSMYBHKPPEWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O5/c1-39-21-7-8-22(26(17-21)35(37)38)27-10-11-28(40-27)29(36)32-20-6-9-25(24(31)16-20)34-14-12-33(13-15-34)18-19-4-2-3-5-23(19)30/h2-11,16-17H,12-15,18H2,1H3,(H,32,36).

What are the key properties of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?

N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide has a molecular weight of 581.46 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 43913297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).