3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide

C38H25F5N6O4 — CID 123957351

About 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide

3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 123957351) has the molecular formula C38H25F5N6O4 and a molecular weight of 724.65 g/mol. Its IUPAC name is 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 123957351
• Molecular Formula: C38H25F5N6O4
• Molecular Weight: 724.65 g/mol
• Exact Mass: 724.19
• IUPAC Name: 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
• SMILES: C#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C19H14F3N3O2.C19H11F2N3O2/c1-12-3-2-4-13(5-12)18(26)25-15-6-14(19(20,21)22)7-16(8-15)27-17-9-23-11-24-10-17;1-2-12-3-13(5-14(20)4-12)19(25)24-16-6-15(21)7-17(8-16)26-18-9-22-11-23-10-18/h2-11H,1H3,(H,25,26);1,3-11H,(H,24,25)
• InChIKey: QGFBXNBHFVCZLI-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.65
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide (CID 123957351) is 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide is C#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1.

What is the InChIKey of 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is QGFBXNBHFVCZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2.C19H11F2N3O2/c1-12-3-2-4-13(5-12)18(26)25-15-6-14(19(20,21)22)7-16(8-15)27-17-9-23-11-24-10-17;1-2-12-3-13(5-14(20)4-12)19(25)24-16-6-15(21)7-17(8-16)26-18-9-22-11-23-10-18/h2-11H,1H3,(H,25,26);1,3-11H,(H,24,25).

What are the key properties of 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?

3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 724.65 g/mol, XLogP of 8.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123957351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).