3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide

C98H68F7N11O10 — CID 157265943

About 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide

3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide (PubChem CID 157265943) has the molecular formula C98H68F7N11O10 and a molecular weight of 1692.67 g/mol. Its IUPAC name is 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide
• PubChem CID: 157265943
• Molecular Formula: C98H68F7N11O10
• Molecular Weight: 1692.67 g/mol
• Exact Mass: 1691.50
• IUPAC Name: 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide
• SMILES: C#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cccc(Oc3cncc(C(F)(F)F)c3)c2)c1.Cc1cc(C(=O)Nc2cccc(Oc3cccnc3)c2)ccc1F.Cc1cccc(C(=O)Nc2cccc(Oc3cncc(F)c3)c2)c1
• InChI: InChI=1S/C21H13F3N2O2.C20H14N2O2.C19H11F2N3O2.2C19H15FN2O2/c1-2-14-5-3-6-15(9-14)20(27)26-17-7-4-8-18(11-17)28-19-10-16(12-25-13-19)21(22,23)24;1-2-15-6-3-7-16(12-15)20(23)22-17-8-4-9-18(13-17)24-19-10-5-11-21-14-19;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;1-13-10-14(7-8-18(13)20)19(23)22-15-4-2-5-16(11-15)24-17-6-3-9-21-12-17;1-13-4-2-5-14(8-13)19(23)22-16-6-3-7-17(10-16)24-18-9-15(20)11-21-12-18/h1,3-13H,(H,26,27);1,3-14H,(H,22,23);1,3-11H,(H,24,25);2*2-12H,1H3,(H,22,23)
• InChIKey: AXZNUXHKEAVPPA-UHFFFAOYSA-N
• XLogP: 22.16
• TPSA: 268.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1692.67
LogP ≤ 5	22.16
H-Bond Donors ≤ 5	5
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-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide?

The IUPAC name of 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide (CID 157265943) is 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide.

What is the SMILES notation for 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide?

The canonical SMILES for 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide is C#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cccc(Oc3cncc(C(F)(F)F)c3)c2)c1.Cc1cc(C(=O)Nc2cccc(Oc3cccnc3)c2)ccc1F.Cc1cccc(C(=O)Nc2cccc(Oc3cncc(F)c3)c2)c1.

What is the InChIKey of 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide?

The InChIKey is AXZNUXHKEAVPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2.C20H14N2O2.C19H11F2N3O2.2C19H15FN2O2/c1-2-14-5-3-6-15(9-14)20(27)26-17-7-4-8-18(11-17)28-19-10-16(12-25-13-19)21(22,23)24;1-2-15-6-3-7-16(12-15)20(23)22-17-8-4-9-18(13-17)24-19-10-5-11-21-14-19;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;1-13-10-14(7-8-18(13)20)19(23)22-15-4-2-5-16(11-15)24-17-6-3-9-21-12-17;1-13-4-2-5-14(8-13)19(23)22-16-6-3-7-17(10-16)24-18-9-15(20)11-21-12-18/h1,3-13H,(H,26,27);1,3-14H,(H,22,23);1,3-11H,(H,24,25);2*2-12H,1H3,(H,22,23).

What are the key properties of 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide?

3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide has a molecular weight of 1692.67 g/mol, XLogP of 22.16, 20 rotatable bonds, 5 hydrogen bond donors, and 16 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-ethynyl-N-(3-pyridin-3-yloxyphenyl)benzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide;4-fluoro-3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide is sourced from PubChem (CID 157265943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).