2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

C24H31F7N4O8 — CID 155856129

About 2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856129) has the molecular formula C24H31F7N4O8 and a molecular weight of 636.52 g/mol. Its IUPAC name is 2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155856129
• Molecular Formula: C24H31F7N4O8
• Molecular Weight: 636.52 g/mol
• Exact Mass: 636.20
• IUPAC Name: 2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C(=O)CNC1CCCCC12CN(Cc1cc([N+](=O)[O-])ccc1F)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H29FN4O4.2C2HF3O2/c1-23(2)19(26)12-22-18-5-3-4-8-20(18)14-24(9-10-29-20)13-15-11-16(25(27)28)6-7-17(15)21;2*3-2(4,5)1(6)7/h6-7,11,18,22H,3-5,8-10,12-14H2,1-2H3;2*(H,6,7)
• InChIKey: OWPQPQXVPBOVSE-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 162.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.52
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155856129) is 2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)CNC1CCCCC12CN(Cc1cc([N+](=O)[O-])ccc1F)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OWPQPQXVPBOVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O4.2C2HF3O2/c1-23(2)19(26)12-22-18-5-3-4-8-20(18)14-24(9-10-29-20)13-15-11-16(25(27)28)6-7-17(15)21;2*3-2(4,5)1(6)7/h6-7,11,18,22H,3-5,8-10,12-14H2,1-2H3;2*(H,6,7).

What are the key properties of 2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 636.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).