3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane

C113H80F10N18O14S — CID 161366358

About 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane

3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane (PubChem CID 161366358) has the molecular formula C113H80F10N18O14S and a molecular weight of 2136.04 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane
• PubChem CID: 161366358
• Molecular Formula: C113H80F10N18O14S
• Molecular Weight: 2136.04 g/mol
• Exact Mass: 2134.57
• IUPAC Name: 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane
• SMILES: C.C#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2ccc(F)c(Oc3cncnc3)c2)c1.CC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.CS(=O)(=O)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1
• InChI: InChI=1S/C19H14F3N3O2.2C19H11F2N3O2.C19H12FN3O2.C18H14FN3O4S.C18H14FN3O2.CH4/c1-19(21,22)13-4-2-3-12(5-13)18(26)25-15-6-14(20)7-16(8-15)27-17-9-23-11-24-10-17;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;1-2-12-4-3-5-13(6-12)19(25)24-14-7-16(20)18(21)17(8-14)26-15-9-22-11-23-10-15;1-2-13-4-3-5-14(8-13)19(24)23-15-6-7-17(20)18(9-15)25-16-10-21-12-22-11-16;1-27(24,25)17-4-2-3-12(5-17)18(23)22-14-6-13(19)7-15(8-14)26-16-9-20-11-21-10-16;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;/h2-11H,1H3,(H,25,26);2*1,3-11H,(H,24,25);1,3-12H,(H,23,24);2-11H,1H3,(H,22,23);2-11H,1H3,(H,22,23);1H4
• InChIKey: VPWBYAZKKDTGDB-UHFFFAOYSA-N
• XLogP: 23.64
• TPSA: 418.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2136.04
LogP ≤ 5	23.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane?

The IUPAC name of 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane (CID 161366358) is 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane.

What is the SMILES notation for 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane?

The canonical SMILES for 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane is C.C#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2ccc(F)c(Oc3cncnc3)c2)c1.CC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.CS(=O)(=O)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.

What is the InChIKey of 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane?

The InChIKey is VPWBYAZKKDTGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2.2C19H11F2N3O2.C19H12FN3O2.C18H14FN3O4S.C18H14FN3O2.CH4/c1-19(21,22)13-4-2-3-12(5-13)18(26)25-15-6-14(20)7-16(8-15)27-17-9-23-11-24-10-17;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;1-2-12-4-3-5-13(6-12)19(25)24-14-7-16(20)18(21)17(8-14)26-15-9-22-11-23-10-15;1-2-13-4-3-5-14(8-13)19(24)23-15-6-7-17(20)18(9-15)25-16-10-21-12-22-11-16;1-27(24,25)17-4-2-3-12(5-17)18(23)22-14-6-13(19)7-15(8-14)26-16-9-20-11-21-10-16;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;/h2-11H,1H3,(H,25,26);2*1,3-11H,(H,24,25);1,3-12H,(H,23,24);2-11H,1H3,(H,22,23);2-11H,1H3,(H,22,23);1H4.

What are the key properties of 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane?

3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane has a molecular weight of 2136.04 g/mol, XLogP of 23.64, 26 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide;methane is sourced from PubChem (CID 161366358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).