[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone

C23H23BrF3N5O4 — CID 176621297

About [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone

[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone (PubChem CID 176621297) has the molecular formula C23H23BrF3N5O4 and a molecular weight of 570.37 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
• PubChem CID: 176621297
• Molecular Formula: C23H23BrF3N5O4
• Molecular Weight: 570.37 g/mol
• Exact Mass: 569.09
• IUPAC Name: [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
• SMILES: O=C(c1cncc(F)c1)N1CCC[C@@H](Nc2c(C(=O)N3CCC(F)(F)CC3)cc(Br)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C23H23BrF3N5O4/c24-15-9-18(22(34)30-6-3-23(26,27)4-7-30)20(19(10-15)32(35)36)29-17-2-1-5-31(13-17)21(33)14-8-16(25)12-28-11-14/h8-12,17,29H,1-7,13H2/t17-/m1/s1
• InChIKey: QWXWPVYQLGYAQT-QGZVFWFLSA-N
• XLogP: 4.48
• TPSA: 108.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.37
LogP ≤ 5	4.48
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-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone?

The IUPAC name of [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone (CID 176621297) is [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone.

What is the SMILES notation for [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone?

The canonical SMILES for [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone is O=C(c1cncc(F)c1)N1CCC[C@@H](Nc2c(C(=O)N3CCC(F)(F)CC3)cc(Br)cc2[N+](=O)[O-])C1.

What is the InChIKey of [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone?

The InChIKey is QWXWPVYQLGYAQT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23BrF3N5O4/c24-15-9-18(22(34)30-6-3-23(26,27)4-7-30)20(19(10-15)32(35)36)29-17-2-1-5-31(13-17)21(33)14-8-16(25)12-28-11-14/h8-12,17,29H,1-7,13H2/t17-/m1/s1.

What are the key properties of [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone?

[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone has a molecular weight of 570.37 g/mol, XLogP of 4.48, 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-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 176621297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).