7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C26H32ClF3N4O3 — CID 155850803

About 7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155850803) has the molecular formula C26H32ClF3N4O3 and a molecular weight of 541.01 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155850803
• Molecular Formula: C26H32ClF3N4O3
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.21
• IUPAC Name: 7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)n1cnc(C2CN(Cc3cccc(Cl)c3)CC23CCN(CC2CC2)C3=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H31ClN4O.C2HF3O2/c1-17(2)29-14-22(26-16-29)21-13-27(11-19-4-3-5-20(25)10-19)15-24(21)8-9-28(23(24)30)12-18-6-7-18;3-2(4,5)1(6)7/h3-5,10,14,16-18,21H,6-9,11-13,15H2,1-2H3;(H,6,7)
• InChIKey: COPPCCIXKCFDOQ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155850803) is 7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is CC(C)n1cnc(C2CN(Cc3cccc(Cl)c3)CC23CCN(CC2CC2)C3=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is COPPCCIXKCFDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O.C2HF3O2/c1-17(2)29-14-22(26-16-29)21-13-27(11-19-4-3-5-20(25)10-19)15-24(21)8-9-28(23(24)30)12-18-6-7-18;3-2(4,5)1(6)7/h3-5,10,14,16-18,21H,6-9,11-13,15H2,1-2H3;(H,6,7).

What are the key properties of 7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 541.01 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-chlorophenyl)methyl]-2-(cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).