4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C22H24F7N3O4S — CID 155823820

About 4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823820) has the molecular formula C22H24F7N3O4S and a molecular weight of 559.50 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823820
• Molecular Formula: C22H24F7N3O4S
• Molecular Weight: 559.50 g/mol
• Exact Mass: 559.14
• IUPAC Name: 4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCC3(C2)CN(Cc2ccc(F)cc2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22FN3S.2C2HF3O2/c1-14-20-17(10-23-14)9-21-7-6-18(11-21)12-22(13-18)8-15-2-4-16(19)5-3-15;2*3-2(4,5)1(6)7/h2-5,10H,6-9,11-13H2,1H3;2*(H,6,7)
• InChIKey: JJKRHJOZNYQFMM-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155823820) is 4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(C2)CN(Cc2ccc(F)cc2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JJKRHJOZNYQFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3S.2C2HF3O2/c1-14-20-17(10-23-14)9-21-7-6-18(11-21)12-22(13-18)8-15-2-4-16(19)5-3-15;2*3-2(4,5)1(6)7/h2-5,10H,6-9,11-13H2,1H3;2*(H,6,7).

What are the key properties of 4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.50 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).