N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C13H11BrClF3N2O2 — CID 167748861

IUPACN-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1nccc(Br)c1Cl)C1C2CCC(O2)C1C(F)(F)F
InChIInChI=1S/C13H11BrClF3N2O2/c14-5-3-4-19-11(10(5)15)20-12(21)8-6-1-2-7(22-6)9(8)13(16,17)18/h3-4,6-9H,1-2H2,(H,19,20,21)
InChIKeyNETICSQBPILNOK-UHFFFAOYSA-N
MW399.59 g/mol
LogP3.79
Rot. Bonds2

About N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 167748861) has the molecular formula C13H11BrClF3N2O2 and a molecular weight of 399.59 g/mol. Its IUPAC name is N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID167748861
Molecular FormulaC13H11BrClF3N2O2
Molecular Weight399.59 g/mol
Exact Mass397.96
IUPAC NameN-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1nccc(Br)c1Cl)C1C2CCC(O2)C1C(F)(F)F
InChIInChI=1S/C13H11BrClF3N2O2/c14-5-3-4-19-11(10(5)15)20-12(21)8-6-1-2-7(22-6)9(8)13(16,17)18/h3-4,6-9H,1-2H2,(H,19,20,21)
InChIKeyNETICSQBPILNOK-UHFFFAOYSA-N
XLogP3.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 167748861) is N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1nccc(Br)c1Cl)C1C2CCC(O2)C1C(F)(F)F.
What is the InChIKey of N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NETICSQBPILNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF3N2O2/c14-5-3-4-19-11(10(5)15)20-12(21)8-6-1-2-7(22-6)9(8)13(16,17)18/h3-4,6-9H,1-2H2,(H,19,20,21).
What are the key properties of N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 399.59 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chloro-2-pyridinyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 167748861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).