N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide

C21H19F3N2O3 — CID 91347940

IUPACN-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide
SMILESCC1=C(C)C2c3c(c(O)n(NC(=O)c4ccc(C(F)(F)F)cc4)c3O)C1C1CC21
InChIInChI=1S/C21H19F3N2O3/c1-8-9(2)15-13-7-12(13)14(8)16-17(15)20(29)26(19(16)28)25-18(27)10-3-5-11(6-4-10)21(22,23)24/h3-6,12-15,28-29H,7H2,1-2H3,(H,25,27)
InChIKeyXEZHRDBTTOKTET-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.47
Rot. Bonds2

About N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide

N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide (PubChem CID 91347940) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide
PubChem CID91347940
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC NameN-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide
SMILESCC1=C(C)C2c3c(c(O)n(NC(=O)c4ccc(C(F)(F)F)cc4)c3O)C1C1CC21
InChIInChI=1S/C21H19F3N2O3/c1-8-9(2)15-13-7-12(13)14(8)16-17(15)20(29)26(19(16)28)25-18(27)10-3-5-11(6-4-10)21(22,23)24/h3-6,12-15,28-29H,7H2,1-2H3,(H,25,27)
InChIKeyXEZHRDBTTOKTET-UHFFFAOYSA-N
XLogP4.47
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(3,5-Dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 91572954
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 90826898
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 90829914
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-N-(trifluoromethyl)benzamide
CID 90916172
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide
CID 90972430
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 91003008
N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 91008696
N-[(8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]-4-(trifluoromethyl)benzamide
CID 91056097
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide
CID 91081363
N-[(8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-4-(trifluoromethyl)benzamide
CID 91150631
N-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-4-(trifluoromethyl)benzamide
CID 91215361
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-fluorobenzamide
CID 91219440

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide (CID 91347940) is N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide is CC1=C(C)C2c3c(c(O)n(NC(=O)c4ccc(C(F)(F)F)cc4)c3O)C1C1CC21.
What is the InChIKey of N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is XEZHRDBTTOKTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-8-9(2)15-13-7-12(13)14(8)16-17(15)20(29)26(19(16)28)25-18(27)10-3-5-11(6-4-10)21(22,23)24/h3-6,12-15,28-29H,7H2,1-2H3,(H,25,27).
What are the key properties of N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide?
N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 404.39 g/mol, XLogP of 4.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91347940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).