(1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C13H12BrF3N2O2 — CID 128861618

IUPAC(1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ncc(C(F)(F)F)cc1Br)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C13H12BrF3N2O2/c14-9-3-6(13(15,16)17)5-18-11(9)19-12(20)8-4-7-1-2-10(8)21-7/h3,5,7-8,10H,1-2,4H2,(H,18,19,20)/t7-,8-,10+/m1/s1
InChIKeyHQOWVVMXBRVOPT-MRTMQBJTSA-N
MW365.15 g/mol
LogP3.37
Rot. Bonds2

About (1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 128861618) has the molecular formula C13H12BrF3N2O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is (1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID128861618
Molecular FormulaC13H12BrF3N2O2
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC Name(1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ncc(C(F)(F)F)cc1Br)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C13H12BrF3N2O2/c14-9-3-6(13(15,16)17)5-18-11(9)19-12(20)8-4-7-1-2-10(8)21-7/h3,5,7-8,10H,1-2,4H2,(H,18,19,20)/t7-,8-,10+/m1/s1
InChIKeyHQOWVVMXBRVOPT-MRTMQBJTSA-N
XLogP3.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 128861618) is (1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ncc(C(F)(F)F)cc1Br)[C@@H]1C[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HQOWVVMXBRVOPT-MRTMQBJTSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2/c14-9-3-6(13(15,16)17)5-18-11(9)19-12(20)8-4-7-1-2-10(8)21-7/h3,5,7-8,10H,1-2,4H2,(H,18,19,20)/t7-,8-,10+/m1/s1.
What are the key properties of (1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 365.15 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 128861618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).