N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide

C18H13F3N2O3 — CID 91081363

IUPACN-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nn1c(O)c2c(c1O)C1C=CC2C=C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)12-7-5-11(6-8-12)15(24)22-23-16(25)13-9-1-2-10(4-3-9)14(13)17(23)26/h1-10,25-26H,(H,22,24)
InChIKeyPQSFLJXBKCVYGR-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.61
Rot. Bonds2

About N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide

N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide (PubChem CID 91081363) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide
PubChem CID91081363
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC NameN-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nn1c(O)c2c(c1O)C1C=CC2C=C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)12-7-5-11(6-8-12)15(24)22-23-16(25)13-9-1-2-10(4-3-9)14(13)17(23)26/h1-10,25-26H,(H,22,24)
InChIKeyPQSFLJXBKCVYGR-UHFFFAOYSA-N
XLogP3.61
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[(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-[(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
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
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide
CID 91358645

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide (CID 91081363) is N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide is O=C(Nn1c(O)c2c(c1O)C1C=CC2C=C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is PQSFLJXBKCVYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c19-18(20,21)12-7-5-11(6-8-12)15(24)22-23-16(25)13-9-1-2-10(4-3-9)14(13)17(23)26/h1-10,25-26H,(H,22,24).
What are the key properties of N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide?
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 362.31 g/mol, XLogP of 3.61, 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-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91081363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).