N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide

C77H54ClF2N15O8 — CID 123452394

About N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide

N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide (PubChem CID 123452394) has the molecular formula C77H54ClF2N15O8 and a molecular weight of 1390.82 g/mol. Its IUPAC name is N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide.

Molecular Properties

• Compound Name: N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide
• PubChem CID: 123452394
• Molecular Formula: C77H54ClF2N15O8
• Molecular Weight: 1390.82 g/mol
• Exact Mass: 1389.39
• IUPAC Name: N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide
• SMILES: C#Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.CC(F)(F)c1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncnc3)c2)c1
• InChI: InChI=1S/C20H14F2N4O2.C20H12N4O2.C19H14N4O2.C18H14ClN3O2/c1-20(21,22)15-4-2-3-14(7-15)19(27)26-16-5-13(9-23)6-17(8-16)28-18-10-24-12-25-11-18;1-2-14-4-3-5-16(6-14)20(25)24-17-7-15(10-21)8-18(9-17)26-19-11-22-13-23-12-19;1-13-3-2-4-15(5-13)19(24)23-16-6-14(9-20)7-17(8-16)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/h2-8,10-12H,1H3,(H,26,27);1,3-9,11-13H,(H,24,25);2-8,10-12H,1H3,(H,23,24);2-11H,1H3,(H,22,23)
• InChIKey: REZKCXBQZUQGLQ-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 327.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.82
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide?

The IUPAC name of N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide (CID 123452394) is N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide.

What is the SMILES notation for N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide?

The canonical SMILES for N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide is C#Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.CC(F)(F)c1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncnc3)c2)c1.

What is the InChIKey of N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide?

The InChIKey is REZKCXBQZUQGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O2.C20H12N4O2.C19H14N4O2.C18H14ClN3O2/c1-20(21,22)15-4-2-3-14(7-15)19(27)26-16-5-13(9-23)6-17(8-16)28-18-10-24-12-25-11-18;1-2-14-4-3-5-16(6-14)20(25)24-17-7-15(10-21)8-18(9-17)26-19-11-22-13-23-12-19;1-13-3-2-4-15(5-13)19(24)23-16-6-14(9-20)7-17(8-16)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/h2-8,10-12H,1H3,(H,26,27);1,3-9,11-13H,(H,24,25);2-8,10-12H,1H3,(H,23,24);2-11H,1H3,(H,22,23).

What are the key properties of N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide?

N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide has a molecular weight of 1390.82 g/mol, XLogP of 16.06, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide is sourced from PubChem (CID 123452394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).