3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide

C21H13F3N2O2 — CID 58337491

IUPAC3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(Oc3cccnc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H13F3N2O2/c1-2-14-5-3-6-15(9-14)20(27)26-17-10-16(21(22,23)24)11-19(12-17)28-18-7-4-8-25-13-18/h1,3-13H,(H,26,27)
InChIKeyJIONZSLMAXMSEI-UHFFFAOYSA-N
MW382.34 g/mol
LogP5.13
Rot. Bonds4

About 3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide

3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58337491) has the molecular formula C21H13F3N2O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58337491
Molecular FormulaC21H13F3N2O2
Molecular Weight382.34 g/mol
Exact Mass382.09
IUPAC Name3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(Oc3cccnc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H13F3N2O2/c1-2-14-5-3-6-15(9-14)20(27)26-17-10-16(21(22,23)24)11-19(12-17)28-18-7-4-8-25-13-18/h1,3-13H,(H,26,27)
InChIKeyJIONZSLMAXMSEI-UHFFFAOYSA-N
XLogP5.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide (CID 58337491) is 3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide is C#Cc1cccc(C(=O)Nc2cc(Oc3cccnc3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JIONZSLMAXMSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2/c1-2-14-5-3-6-15(9-14)20(27)26-17-10-16(21(22,23)24)11-19(12-17)28-18-7-4-8-25-13-18/h1,3-13H,(H,26,27).
What are the key properties of 3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide?
3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 382.34 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58337491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).