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

C75H53F5N12O8 — CID 123641473

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

3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide (PubChem CID 123641473) has the molecular formula C75H53F5N12O8 and a molecular weight of 1345.31 g/mol. Its IUPAC name is 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide.

Molecular Properties

• Compound Name: 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
• PubChem CID: 123641473
• Molecular Formula: C75H53F5N12O8
• Molecular Weight: 1345.31 g/mol
• Exact Mass: 1344.40
• IUPAC Name: 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
• SMILES: C#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1
• InChI: InChI=1S/C20H12F3N3O2.C19H12FN3O2.C18H14FN3O2.C18H15N3O2/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;1-2-13-4-3-5-14(6-13)19(24)23-16-7-15(20)8-17(9-16)25-18-10-21-12-22-11-18;1-12-3-2-4-13(5-12)18(23)22-15-6-14(19)7-16(8-15)24-17-9-20-11-21-10-17;1-13-4-2-5-14(8-13)18(22)21-15-6-3-7-16(9-15)23-17-10-19-12-20-11-17/h1,3-12H,(H,26,27);1,3-12H,(H,23,24);2-11H,1H3,(H,22,23);2-12H,1H3,(H,21,22)
• InChIKey: ASEUBXZYDAGJSH-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 256.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.31
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide (CID 123641473) is 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide.

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

The canonical SMILES for 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide is C#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1.

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

The InChIKey is ASEUBXZYDAGJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O2.C19H12FN3O2.C18H14FN3O2.C18H15N3O2/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;1-2-13-4-3-5-14(6-13)19(24)23-16-7-15(20)8-17(9-16)25-18-10-21-12-22-11-18;1-12-3-2-4-13(5-12)18(23)22-15-6-14(19)7-16(8-15)24-17-9-20-11-21-10-17;1-13-4-2-5-14(8-13)18(22)21-15-6-3-7-16(9-15)23-17-10-19-12-20-11-17/h1,3-12H,(H,26,27);1,3-12H,(H,23,24);2-11H,1H3,(H,22,23);2-12H,1H3,(H,21,22).

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

3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide has a molecular weight of 1345.31 g/mol, XLogP of 15.96, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide is sourced from PubChem (CID 123641473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).