3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide

C86H82F16N14O10 — CID 159977896

About 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide

3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 159977896) has the molecular formula C86H82F16N14O10 and a molecular weight of 1775.66 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

• Compound Name: 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
• PubChem CID: 159977896
• Molecular Formula: C86H82F16N14O10
• Molecular Weight: 1775.66 g/mol
• Exact Mass: 1774.61
• IUPAC Name: 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
• SMILES: C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C)c2)ccc1F.Cn1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCC(O)C(C)(F)C3)c2)cn1.[C-]#[N+]c1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=C)N3[C@@H]4CC[C@H]3CC(O)C4)c2)ccc1F.[C-]#[N+]c1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCC(O)C(C)(F)C3)c2)ccc1F
• InChI: InChI=1S/C24H21F4N3O2.C22H18F5N3O3.C21H23F3N4O2.C19H20F4N4O3/c1-13(31-16-5-6-17(31)12-18(32)11-16)24(27,28)19-9-14(3-7-20(19)25)23(33)30-15-4-8-21(26)22(10-15)29-2;1-21(25)11-30(8-7-18(21)31)20(33)22(26,27)14-9-12(3-5-15(14)23)19(32)29-13-4-6-16(24)17(10-13)28-2;1-12(28-15-4-5-16(28)9-17(29)8-15)21(23,24)18-7-13(3-6-19(18)22)20(30)26-14-10-25-27(2)11-14;1-18(21)10-27(6-5-15(18)28)17(30)19(22,23)13-7-11(3-4-14(13)20)16(29)25-12-8-24-26(2)9-12/h3-4,7-10,16-18,32H,1,5-6,11-12H2,(H,30,33);3-6,9-10,18,31H,7-8,11H2,1H3,(H,29,32);3,6-7,10-11,15-17,29H,1,4-5,8-9H2,2H3,(H,26,30);3-4,7-9,15,28H,5-6,10H2,1-2H3,(H,25,29)/t16-,17+,18?;;15-,16+,17?
• InChIKey: OFJSMEJVTQBHEG-SSBITLEBSA-N
• XLogP: 15.17
• TPSA: 288.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1775.66
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide?

The IUPAC name of 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide (CID 159977896) is 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide.

What is the SMILES notation for 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide?

The canonical SMILES for 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide is C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C)c2)ccc1F.Cn1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCC(O)C(C)(F)C3)c2)cn1.[C-]#[N+]c1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=C)N3[C@@H]4CC[C@H]3CC(O)C4)c2)ccc1F.[C-]#[N+]c1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCC(O)C(C)(F)C3)c2)ccc1F.

What is the InChIKey of 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide?

The InChIKey is OFJSMEJVTQBHEG-SSBITLEBSA-N. The full InChI is InChI=1S/C24H21F4N3O2.C22H18F5N3O3.C21H23F3N4O2.C19H20F4N4O3/c1-13(31-16-5-6-17(31)12-18(32)11-16)24(27,28)19-9-14(3-7-20(19)25)23(33)30-15-4-8-21(26)22(10-15)29-2;1-21(25)11-30(8-7-18(21)31)20(33)22(26,27)14-9-12(3-5-15(14)23)19(32)29-13-4-6-16(24)17(10-13)28-2;1-12(28-15-4-5-16(28)9-17(29)8-15)21(23,24)18-7-13(3-6-19(18)22)20(30)26-14-10-25-27(2)11-14;1-18(21)10-27(6-5-15(18)28)17(30)19(22,23)13-7-11(3-4-14(13)20)16(29)25-12-8-24-26(2)9-12/h3-4,7-10,16-18,32H,1,5-6,11-12H2,(H,30,33);3-6,9-10,18,31H,7-8,11H2,1H3,(H,29,32);3,6-7,10-11,15-17,29H,1,4-5,8-9H2,2H3,(H,26,30);3-4,7-9,15,28H,5-6,10H2,1-2H3,(H,25,29)/t16-,17+,18?;;15-,16+,17?;.

What are the key properties of 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide?

3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 1775.66 g/mol, XLogP of 15.17, 18 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide;3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 159977896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).