(1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide

C13H12F3N3O2 — CID 126670826

IUPAC(1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@H]2C=C[C@H]2N1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)21-11-3-1-2-10(18-11)19-12(20)9-6-7-4-5-8(7)17-9/h1-5,7-9,17H,6H2,(H,18,19,20)/t7-,8-,9+/m1/s1
InChIKeyMLRDWFPJBONPBX-HLTSFMKQSA-N
MW299.25 g/mol
LogP1.84
Rot. Bonds3

About (1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide

(1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide (PubChem CID 126670826) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is (1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide
PubChem CID126670826
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name(1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@H]2C=C[C@H]2N1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)21-11-3-1-2-10(18-11)19-12(20)9-6-7-4-5-8(7)17-9/h1-5,7-9,17H,6H2,(H,18,19,20)/t7-,8-,9+/m1/s1
InChIKeyMLRDWFPJBONPBX-HLTSFMKQSA-N
XLogP1.84
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;hydrochloride
CID 126623026
2-[[6-(trifluoromethoxy)-2-pyridinyl]carbamoyl]piperidine-1-carboxylic acid
CID 175969631
(2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-2-pyridinyl]piperidine-2-carboxamide
CID 163263500
(1S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175857408
2-[6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 119023721
N-(6-methoxy-2-pyridinyl)azetidine-3-carboxamide;hydrochloride
CID 142435091
[6-(trifluoromethoxy)-2-pyridinyl]methanol
CID 130088886
sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 131676455
N-(6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119827443
N-(6-amino-2-pyridinyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146314123
N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 175776752
N-(6-bromo-2-pyridinyl)-5-methylpyrrolidine-2-carboxamide
CID 140776721

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?
The IUPAC name of (1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide (CID 126670826) is (1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide.
What is the SMILES notation for (1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?
The canonical SMILES for (1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide is O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@H]2C=C[C@H]2N1.
What is the InChIKey of (1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?
The InChIKey is MLRDWFPJBONPBX-HLTSFMKQSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)21-11-3-1-2-10(18-11)19-12(20)9-6-7-4-5-8(7)17-9/h1-5,7-9,17H,6H2,(H,18,19,20)/t7-,8-,9+/m1/s1.
What are the key properties of (1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?
(1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide has a molecular weight of 299.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide is sourced from PubChem (CID 126670826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).