N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide

C29H29Cl2N5O4 — CID 4211890

About N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 4211890) has the molecular formula C29H29Cl2N5O4 and a molecular weight of 582.49 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 4211890
• Molecular Formula: C29H29Cl2N5O4
• Molecular Weight: 582.49 g/mol
• Exact Mass: 581.16
• IUPAC Name: N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H29Cl2N5O4/c30-22-7-4-20(5-8-22)29(38)35-16-14-34(15-17-35)25-11-9-23(19-24(25)31)32-28(37)21-6-10-26(27(18-21)36(39)40)33-12-2-1-3-13-33/h4-11,18-19H,1-3,12-17H2,(H,32,37)
• InChIKey: RGBHXQIWVACUBH-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 99.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	6.11
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-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 4211890) is N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide?

The InChIKey is RGBHXQIWVACUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O4/c30-22-7-4-20(5-8-22)29(38)35-16-14-34(15-17-35)25-11-9-23(19-24(25)31)32-28(37)21-6-10-26(27(18-21)36(39)40)33-12-2-1-3-13-33/h4-11,18-19H,1-3,12-17H2,(H,32,37).

What are the key properties of N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide?

N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 582.49 g/mol, XLogP of 6.11, 6 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-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 4211890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).