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

C20H17F3N2O3 — CID 91566298

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

N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 91566298) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 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-methyl-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-methyl-4-(trifluoromethyl)benzamide
• PubChem CID: 91566298
• Molecular Formula: C20H17F3N2O3
• Molecular Weight: 390.36 g/mol
• Exact Mass: 390.12
• IUPAC Name: N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-methyl-4-(trifluoromethyl)benzamide
• SMILES: CN(C(=O)c1ccc(C(F)(F)F)cc1)n1c(O)c2c(c1O)C1C=CC2C2CC12
• InChI: InChI=1S/C20H17F3N2O3/c1-24(17(26)9-2-4-10(5-3-9)20(21,22)23)25-18(27)15-11-6-7-12(14-8-13(11)14)16(15)19(25)28/h2-7,11-14,27-28H,8H2,1H3
• InChIKey: DTMFZGRHLNOCKM-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 65.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.36
LogP ≤ 5	3.71
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-methyl-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-methyl-4-(trifluoromethyl)benzamide (CID 91566298) is N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-methyl-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-methyl-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-methyl-4-(trifluoromethyl)benzamide is CN(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-methyl-4-(trifluoromethyl)benzamide?

The InChIKey is DTMFZGRHLNOCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-24(17(26)9-2-4-10(5-3-9)20(21,22)23)25-18(27)15-11-6-7-12(14-8-13(11)14)16(15)19(25)28/h2-7,11-14,27-28H,8H2,1H3.

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-methyl-4-(trifluoromethyl)benzamide?

N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 390.36 g/mol, XLogP of 3.71, 2 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-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91566298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).