N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide

C28H29Cl2N5O3 — CID 43914936

About N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide

N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 43914936) has the molecular formula C28H29Cl2N5O3 and a molecular weight of 554.48 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
• PubChem CID: 43914936
• Molecular Formula: C28H29Cl2N5O3
• Molecular Weight: 554.48 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
• SMILES: O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
• InChI: InChI=1S/C28H29Cl2N5O3/c29-24-6-2-1-5-20(24)19-32-13-15-34(16-14-32)27-9-7-21(17-25(27)30)31-28(36)23-18-22(35(37)38)8-10-26(23)33-11-3-4-12-33/h1-2,5-10,17-18H,3-4,11-16,19H2,(H,31,36)
• InChIKey: LHYHCSPHWKZPSC-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 81.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-nitro-2-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 43914936) is N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1.

What is the InChIKey of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?

The InChIKey is LHYHCSPHWKZPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3/c29-24-6-2-1-5-20(24)19-32-13-15-34(16-14-32)27-9-7-21(17-25(27)30)31-28(36)23-18-22(35(37)38)8-10-26(23)33-11-3-4-12-33/h1-2,5-10,17-18H,3-4,11-16,19H2,(H,31,36).

What are the key properties of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?

N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 554.48 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 43914936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).