9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

C23H28F7N3O5 — CID 155833830

About 9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833830) has the molecular formula C23H28F7N3O5 and a molecular weight of 559.48 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833830
• Molecular Formula: C23H28F7N3O5
• Molecular Weight: 559.48 g/mol
• Exact Mass: 559.19
• IUPAC Name: 9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1CCN(C)C2(CCN(Cc3ccc(F)cc3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26FN3O.2C2HF3O2/c1-3-10-23-14-13-21(2)19(18(23)24)8-11-22(12-9-19)15-16-4-6-17(20)7-5-16;2*3-2(4,5)1(6)7/h3-7H,1,8-15H2,2H3;2*(H,6,7)
• InChIKey: DOIGGAXQJLNNGV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155833830) is 9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is C=CCN1CCN(C)C2(CCN(Cc3ccc(F)cc3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DOIGGAXQJLNNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O.2C2HF3O2/c1-3-10-23-14-13-21(2)19(18(23)24)8-11-22(12-9-19)15-16-4-6-17(20)7-5-16;2*3-2(4,5)1(6)7/h3-7H,1,8-15H2,2H3;2*(H,6,7).

What are the key properties of 9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?

9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).