2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

C18H15F3N2O3 — CID 90926084

IUPAC2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c(O)c2c(c1O)C1C=CC2C1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)11-3-5-12(6-4-11)22-13(24)8-23-16(25)14-9-1-2-10(7-9)15(14)17(23)26/h1-6,9-10,25-26H,7-8H2,(H,22,24)
InChIKeyKUDYDQIPFDRAQT-UHFFFAOYSA-N
MW364.32 g/mol
LogP3.70
Rot. Bonds3

About 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 90926084) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID90926084
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c(O)c2c(c1O)C1C=CC2C1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)11-3-5-12(6-4-11)22-13(24)8-23-16(25)14-9-1-2-10(7-9)15(14)17(23)26/h1-6,9-10,25-26H,7-8H2,(H,22,24)
InChIKeyKUDYDQIPFDRAQT-UHFFFAOYSA-N
XLogP3.70
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (CID 90926084) is 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c(O)c2c(c1O)C1C=CC2C1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KUDYDQIPFDRAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c19-18(20,21)11-3-5-12(6-4-11)22-13(24)8-23-16(25)14-9-1-2-10(7-9)15(14)17(23)26/h1-6,9-10,25-26H,7-8H2,(H,22,24).
What are the key properties of 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 364.32 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 90926084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).