N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide

C56H36F4N12O7 — CID 123731077

About N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide

N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide (PubChem CID 123731077) has the molecular formula C56H36F4N12O7 and a molecular weight of 1064.97 g/mol. Its IUPAC name is N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
• PubChem CID: 123731077
• Molecular Formula: C56H36F4N12O7
• Molecular Weight: 1064.97 g/mol
• Exact Mass: 1064.28
• IUPAC Name: N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
• SMILES: C#Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.CC(F)(F)Oc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.N#Cc1cc(NC(=O)c2cc(F)ccn2)cc(Oc2cncnc2)c1
• InChI: InChI=1S/C20H12N4O2.C19H14F3N3O3.C17H10FN5O2/c1-2-14-4-3-5-16(6-14)20(25)24-17-7-15(10-21)8-18(9-17)26-19-11-22-13-23-12-19;1-19(21,22)28-15-4-2-3-12(5-15)18(26)25-14-6-13(20)7-16(8-14)27-17-9-23-11-24-10-17;18-12-1-2-22-16(5-12)17(24)23-13-3-11(7-19)4-14(6-13)25-15-8-20-10-21-9-15/h1,3-9,11-13H,(H,24,25);2-11H,1H3,(H,25,26);1-6,8-10H,(H,23,24)
• InChIKey: VOTCXJFYJZVWGO-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 262.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.97
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	3
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 N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?

The IUPAC name of N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide (CID 123731077) is N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide.

What is the SMILES notation for N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?

The canonical SMILES for N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide is C#Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.CC(F)(F)Oc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.N#Cc1cc(NC(=O)c2cc(F)ccn2)cc(Oc2cncnc2)c1.

What is the InChIKey of N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?

The InChIKey is VOTCXJFYJZVWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2.C19H14F3N3O3.C17H10FN5O2/c1-2-14-4-3-5-16(6-14)20(25)24-17-7-15(10-21)8-18(9-17)26-19-11-22-13-23-12-19;1-19(21,22)28-15-4-2-3-12(5-15)18(26)25-14-6-13(20)7-16(8-14)27-17-9-23-11-24-10-17;18-12-1-2-22-16(5-12)17(24)23-13-3-11(7-19)4-14(6-13)25-15-8-20-10-21-9-15/h1,3-9,11-13H,(H,24,25);2-11H,1H3,(H,25,26);1-6,8-10H,(H,23,24).

What are the key properties of N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?

N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide has a molecular weight of 1064.97 g/mol, XLogP of 10.95, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-4-fluoropyridine-2-carboxamide;3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide is sourced from PubChem (CID 123731077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).