1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C21H23F7N4O4 — CID 155856367

About 1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856367) has the molecular formula C21H23F7N4O4 and a molecular weight of 528.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155856367
• Molecular Formula: C21H23F7N4O4
• Molecular Weight: 528.43 g/mol
• Exact Mass: 528.16
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1ccc(CN2CCC23CCN(Cc2ccn[nH]2)C3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21FN4.2C2HF3O2/c18-15-3-1-14(2-4-15)11-22-10-7-17(22)6-9-21(13-17)12-16-5-8-19-20-16;2*3-2(4,5)1(6)7/h1-5,8H,6-7,9-13H2,(H,19,20);2*(H,6,7)
• InChIKey: NLGJKQHMHBEBPR-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 109.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.43
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155856367) is 1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2CCC23CCN(Cc2ccn[nH]2)C3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NLGJKQHMHBEBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4.2C2HF3O2/c18-15-3-1-14(2-4-15)11-22-10-7-17(22)6-9-21(13-17)12-16-5-8-19-20-16;2*3-2(4,5)1(6)7/h1-5,8H,6-7,9-13H2,(H,19,20);2*(H,6,7).

What are the key properties of 1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-7-(1H-pyrazol-5-ylmethyl)-1,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).