N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide

C21H19F3N2O3 — CID 91508501

About N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide

N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide (PubChem CID 91508501) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide
• PubChem CID: 91508501
• Molecular Formula: C21H19F3N2O3
• Molecular Weight: 404.39 g/mol
• Exact Mass: 404.13
• IUPAC Name: N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide
• SMILES: CCN(C(=O)c1ccc(C(F)(F)F)cc1)n1c(O)c2c(c1O)C1C=CC2C2CC12
• InChI: InChI=1S/C21H19F3N2O3/c1-2-25(18(27)10-3-5-11(6-4-10)21(22,23)24)26-19(28)16-12-7-8-13(15-9-14(12)15)17(16)20(26)29/h3-8,12-15,28-29H,2,9H2,1H3
• InChIKey: KZQZSTVTGHKXHM-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 65.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.39
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide?

The IUPAC name of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide (CID 91508501) is N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide is CCN(C(=O)c1ccc(C(F)(F)F)cc1)n1c(O)c2c(c1O)C1C=CC2C2CC12.

What is the InChIKey of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide?

The InChIKey is KZQZSTVTGHKXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-2-25(18(27)10-3-5-11(6-4-10)21(22,23)24)26-19(28)16-12-7-8-13(15-9-14(12)15)17(16)20(26)29/h3-8,12-15,28-29H,2,9H2,1H3.

What are the key properties of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide?

N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide has a molecular weight of 404.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-ethyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91508501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).