[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone

C26H34BrF2N5O5 — CID 175680850

About [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone

[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone (PubChem CID 175680850) has the molecular formula C26H34BrF2N5O5 and a molecular weight of 614.49 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone
• PubChem CID: 175680850
• Molecular Formula: C26H34BrF2N5O5
• Molecular Weight: 614.49 g/mol
• Exact Mass: 613.17
• IUPAC Name: [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone
• SMILES: O=C(c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCN(C(=O)[C@H]2CNCC(F)(F)C2)C1)N1CCC2(CCCO2)CC1
• InChI: InChI=1S/C26H34BrF2N5O5/c27-18-11-20(24(36)32-8-5-25(6-9-32)4-2-10-39-25)22(21(12-18)34(37)38)31-19-3-1-7-33(15-19)23(35)17-13-26(28,29)16-30-14-17/h11-12,17,19,30-31H,1-10,13-16H2/t17-,19-/m1/s1
• InChIKey: CPYPEKDUCWSPQG-IEBWSBKVSA-N
• XLogP: 3.79
• TPSA: 117.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.49
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone?

The IUPAC name of [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone (CID 175680850) is [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone.

What is the SMILES notation for [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone?

The canonical SMILES for [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone is O=C(c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCN(C(=O)[C@H]2CNCC(F)(F)C2)C1)N1CCC2(CCCO2)CC1.

What is the InChIKey of [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone?

The InChIKey is CPYPEKDUCWSPQG-IEBWSBKVSA-N. The full InChI is InChI=1S/C26H34BrF2N5O5/c27-18-11-20(24(36)32-8-5-25(6-9-32)4-2-10-39-25)22(21(12-18)34(37)38)31-19-3-1-7-33(15-19)23(35)17-13-26(28,29)16-30-14-17/h11-12,17,19,30-31H,1-10,13-16H2/t17-,19-/m1/s1.

What are the key properties of [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone?

[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone has a molecular weight of 614.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone is sourced from PubChem (CID 175680850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).