[(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone

C23H25BrClN5O4 — CID 176621423

About [(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone

[(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone (PubChem CID 176621423) has the molecular formula C23H25BrClN5O4 and a molecular weight of 550.84 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
• PubChem CID: 176621423
• Molecular Formula: C23H25BrClN5O4
• Molecular Weight: 550.84 g/mol
• Exact Mass: 549.08
• IUPAC Name: [(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
• SMILES: O=C(c1cncc(Cl)c1)N1CCC[C@@H](Nc2c(C(=O)N3CCCCC3)cc(Br)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C23H25BrClN5O4/c24-16-10-19(23(32)28-6-2-1-3-7-28)21(20(11-16)30(33)34)27-18-5-4-8-29(14-18)22(31)15-9-17(25)13-26-12-15/h9-13,18,27H,1-8,14H2/t18-/m1/s1
• InChIKey: STLVVQGSYQIRJX-GOSISDBHSA-N
• XLogP: 4.75
• TPSA: 108.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.84
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 [(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone?

The IUPAC name of [(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone (CID 176621423) is [(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone.

What is the SMILES notation for [(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone?

The canonical SMILES for [(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone is O=C(c1cncc(Cl)c1)N1CCC[C@@H](Nc2c(C(=O)N3CCCCC3)cc(Br)cc2[N+](=O)[O-])C1.

What is the InChIKey of [(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone?

The InChIKey is STLVVQGSYQIRJX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25BrClN5O4/c24-16-10-19(23(32)28-6-2-1-3-7-28)21(20(11-16)30(33)34)27-18-5-4-8-29(14-18)22(31)15-9-17(25)13-26-12-15/h9-13,18,27H,1-8,14H2/t18-/m1/s1.

What are the key properties of [(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone?

[(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone has a molecular weight of 550.84 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 176621423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).