N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide

C19H15F3N2O3 — CID 123314635

IUPACN-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide
SMILESO=C(c1ccccc1)N(n1c(O)c2c(c1O)[C@@H]1C=C[C@H]2[C@H]2C[C@H]21)C(F)(F)F
InChIInChI=1S/C19H15F3N2O3/c20-19(21,22)24(16(25)9-4-2-1-3-5-9)23-17(26)14-10-6-7-11(13-8-12(10)13)15(14)18(23)27/h1-7,10-13,26-27H,8H2/t10-,11+,12+,13-
InChIKeyWKPPEYQHOUMXMD-FNFFVJSTSA-N
MW376.33 g/mol
LogP3.58
Rot. Bonds2

About N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide

N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide (PubChem CID 123314635) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide
PubChem CID123314635
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC NameN-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide
SMILESO=C(c1ccccc1)N(n1c(O)c2c(c1O)[C@@H]1C=C[C@H]2[C@H]2C[C@H]21)C(F)(F)F
InChIInChI=1S/C19H15F3N2O3/c20-19(21,22)24(16(25)9-4-2-1-3-5-9)23-17(26)14-10-6-7-11(13-8-12(10)13)15(14)18(23)27/h1-7,10-13,26-27H,8H2/t10-,11+,12+,13-
InChIKeyWKPPEYQHOUMXMD-FNFFVJSTSA-N
XLogP3.58
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(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-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide (CID 123314635) is N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide is O=C(c1ccccc1)N(n1c(O)c2c(c1O)[C@@H]1C=C[C@H]2[C@H]2C[C@H]21)C(F)(F)F.
What is the InChIKey of N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide?
The InChIKey is WKPPEYQHOUMXMD-FNFFVJSTSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c20-19(21,22)24(16(25)9-4-2-1-3-5-9)23-17(26)14-10-6-7-11(13-8-12(10)13)15(14)18(23)27/h1-7,10-13,26-27H,8H2/t10-,11+,12+,13-.
What are the key properties of N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide?
N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide has a molecular weight of 376.33 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,7S,8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-N-(trifluoromethyl)benzamide is sourced from PubChem (CID 123314635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).