N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide

C60H39Cl2F5N6O6 — CID 123998045

About N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide

N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide (PubChem CID 123998045) has the molecular formula C60H39Cl2F5N6O6 and a molecular weight of 1105.90 g/mol. Its IUPAC name is N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide
• PubChem CID: 123998045
• Molecular Formula: C60H39Cl2F5N6O6
• Molecular Weight: 1105.90 g/mol
• Exact Mass: 1104.22
• IUPAC Name: N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide
• SMILES: C#Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncc(F)c3)c2)c1.C#Cc1cccc(C(=O)Nc2cccc(Oc3cncc(C(F)(F)F)c3)c2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncc(F)c3)c2)c1
• InChI: InChI=1S/C21H13F3N2O2.C20H12ClFN2O2.C19H14ClFN2O2/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;1-2-13-4-3-5-14(6-13)20(25)24-17-7-15(21)8-18(10-17)26-19-9-16(22)11-23-12-19;1-12-3-2-4-13(5-12)19(24)23-16-6-14(20)7-17(9-16)25-18-8-15(21)10-22-11-18/h1,3-13H,(H,26,27);1,3-12H,(H,24,25);2-11H,1H3,(H,23,24)
• InChIKey: RIMOBPBMVSQSDH-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 153.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.90
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide?

The IUPAC name of N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide (CID 123998045) is N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide.

What is the SMILES notation for N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide?

The canonical SMILES for N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide is C#Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncc(F)c3)c2)c1.C#Cc1cccc(C(=O)Nc2cccc(Oc3cncc(C(F)(F)F)c3)c2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncc(F)c3)c2)c1.

What is the InChIKey of N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide?

The InChIKey is RIMOBPBMVSQSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2.C20H12ClFN2O2.C19H14ClFN2O2/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;1-2-13-4-3-5-14(6-13)20(25)24-17-7-15(21)8-18(10-17)26-19-9-16(22)11-23-12-19;1-12-3-2-4-13(5-12)19(24)23-16-6-14(20)7-17(9-16)25-18-8-15(21)10-22-11-18/h1,3-13H,(H,26,27);1,3-12H,(H,24,25);2-11H,1H3,(H,23,24).

What are the key properties of N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide?

N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide has a molecular weight of 1105.90 g/mol, XLogP of 15.25, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide is sourced from PubChem (CID 123998045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).