4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

C21H24F4N4O5 — CID 155841326

About 4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155841326) has the molecular formula C21H24F4N4O5 and a molecular weight of 488.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155841326
• Molecular Formula: C21H24F4N4O5
• Molecular Weight: 488.44 g/mol
• Exact Mass: 488.17
• IUPAC Name: 4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1ccnc1CN1CCOCC2(C1)CN(c1ccc(F)cc1)C(=O)CO2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23FN4O3.C2HF3O2/c1-22-7-6-21-17(22)10-23-8-9-26-14-19(12-23)13-24(18(25)11-27-19)16-4-2-15(20)3-5-16;3-2(4,5)1(6)7/h2-7H,8-14H2,1H3;(H,6,7)
• InChIKey: XMSTTWJTANQYNG-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (CID 155841326) is 4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCOCC2(C1)CN(c1ccc(F)cc1)C(=O)CO2.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is XMSTTWJTANQYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3.C2HF3O2/c1-22-7-6-21-17(22)10-23-8-9-26-14-19(12-23)13-24(18(25)11-27-19)16-4-2-15(20)3-5-16;3-2(4,5)1(6)7/h2-7H,8-14H2,1H3;(H,6,7).

What are the key properties of 4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?

4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 488.44 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).