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

C20H12F3N3O2 — CID 58337571

IUPAC3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H12F3N3O2/c1-2-13-4-3-5-14(6-13)19(27)26-16-7-15(20(21,22)23)8-17(9-16)28-18-10-24-12-25-11-18/h1,3-12H,(H,26,27)
InChIKeyHDCKXLUEPZVCNQ-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.52
Rot. Bonds4

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

3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58337571) has the molecular formula C20H12F3N3O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58337571
Molecular FormulaC20H12F3N3O2
Molecular Weight383.33 g/mol
Exact Mass383.09
IUPAC Name3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H12F3N3O2/c1-2-13-4-3-5-14(6-13)19(27)26-16-7-15(20(21,22)23)8-17(9-16)28-18-10-24-12-25-11-18/h1,3-12H,(H,26,27)
InChIKeyHDCKXLUEPZVCNQ-UHFFFAOYSA-N
XLogP4.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide (CID 58337571) is 3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide is C#Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HDCKXLUEPZVCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O2/c1-2-13-4-3-5-14(6-13)19(27)26-16-7-15(20(21,22)23)8-17(9-16)28-18-10-24-12-25-11-18/h1,3-12H,(H,26,27).
What are the key properties of 3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 383.33 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58337571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).