[6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone

C22H23F3N4O — CID 139551821

About [6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone

[6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone (PubChem CID 139551821) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is [6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone.

Molecular Properties

• Compound Name: [6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone
• PubChem CID: 139551821
• Molecular Formula: C22H23F3N4O
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.18
• IUPAC Name: [6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone
• SMILES: Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3C3(CCCCC3)C2=C=O)cc1
• InChI: InChI=1S/C22H23F3N4O/c1-15-5-7-17(8-6-15)29-12-16-11-26-20(27-14-22(23,24)25)28-19(16)21(18(29)13-30)9-3-2-4-10-21/h5-8,11H,2-4,9-10,12,14H2,1H3,(H,26,27,28)
• InChIKey: VSWMMMCLGBOLTK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone?

The IUPAC name of [6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone (CID 139551821) is [6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone.

What is the SMILES notation for [6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone?

The canonical SMILES for [6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone is Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3C3(CCCCC3)C2=C=O)cc1.

What is the InChIKey of [6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone?

The InChIKey is VSWMMMCLGBOLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-15-5-7-17(8-6-15)29-12-16-11-26-20(27-14-22(23,24)25)28-19(16)21(18(29)13-30)9-3-2-4-10-21/h5-8,11H,2-4,9-10,12,14H2,1H3,(H,26,27,28).

What are the key properties of [6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone?

[6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone has a molecular weight of 416.45 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone is sourced from PubChem (CID 139551821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).