3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide

C20H14BrF3N2O3 — CID 139951829

IUPAC3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide
SMILESCOc1cc(NC(=O)c2cccc(Br)c2)nc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H14BrF3N2O3/c1-28-16-10-17(26-19(27)12-4-2-6-14(21)8-12)25-18(11-16)29-15-7-3-5-13(9-15)20(22,23)24/h2-11H,1H3,(H,25,26,27)
InChIKeyJANFUTVGFSHYDR-UHFFFAOYSA-N
MW467.24 g/mol
LogP5.92
Rot. Bonds5

About 3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide

3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide (PubChem CID 139951829) has the molecular formula C20H14BrF3N2O3 and a molecular weight of 467.24 g/mol. Its IUPAC name is 3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide
PubChem CID139951829
Molecular FormulaC20H14BrF3N2O3
Molecular Weight467.24 g/mol
Exact Mass466.01
IUPAC Name3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide
SMILESCOc1cc(NC(=O)c2cccc(Br)c2)nc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H14BrF3N2O3/c1-28-16-10-17(26-19(27)12-4-2-6-14(21)8-12)25-18(11-16)29-15-7-3-5-13(9-15)20(22,23)24/h2-11H,1H3,(H,25,26,27)
InChIKeyJANFUTVGFSHYDR-UHFFFAOYSA-N
XLogP5.92
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.24
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide?
The IUPAC name of 3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide (CID 139951829) is 3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide is COc1cc(NC(=O)c2cccc(Br)c2)nc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide?
The InChIKey is JANFUTVGFSHYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N2O3/c1-28-16-10-17(26-19(27)12-4-2-6-14(21)8-12)25-18(11-16)29-15-7-3-5-13(9-15)20(22,23)24/h2-11H,1H3,(H,25,26,27).
What are the key properties of 3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide?
3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide has a molecular weight of 467.24 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide is sourced from PubChem (CID 139951829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).