3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide

C83H93F13N16O10 — CID 163955946

About 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-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-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 163955946) has the molecular formula C83H93F13N16O10 and a molecular weight of 1721.73 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-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-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
• PubChem CID: 163955946
• Molecular Formula: C83H93F13N16O10
• Molecular Weight: 1721.73 g/mol
• Exact Mass: 1720.71
• IUPAC Name: 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-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.C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C)c2)ccc1F.CC(C)n1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCC(O)C(C)(F)C3)c2)cn1.CCC1(O)CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3cnn(C)c3)ccc2F)CC1
• InChI: InChI=1S/C21H24F4N4O3.2C21H23F3N4O2.C20H23F3N4O3/c1-12(2)29-10-14(9-26-29)27-18(31)13-4-5-16(22)15(8-13)21(24,25)19(32)28-7-6-17(30)20(3,23)11-28;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;1-3-19(30)6-8-27(9-7-19)18(29)20(22,23)15-10-13(4-5-16(15)21)17(28)25-14-11-24-26(2)12-14/h4-5,8-10,12,17,30H,6-7,11H2,1-3H3,(H,27,31);2*3,6-7,10-11,15-17,29H,1,4-5,8-9H2,2H3,(H,26,30);4-5,10-12,30H,3,6-9H2,1-2H3,(H,25,28)/t;2*15-,16+,17?
• InChIKey: SDJLLADUJQUQQZ-ORCYUEPSSA-N
• XLogP: 12.74
• TPSA: 315.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1721.73
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-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-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide (CID 163955946) is 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-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-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-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-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-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.C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C)c2)ccc1F.CC(C)n1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCC(O)C(C)(F)C3)c2)cn1.CCC1(O)CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3cnn(C)c3)ccc2F)CC1.

What is the InChIKey of 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide?

The InChIKey is SDJLLADUJQUQQZ-ORCYUEPSSA-N. The full InChI is InChI=1S/C21H24F4N4O3.2C21H23F3N4O2.C20H23F3N4O3/c1-12(2)29-10-14(9-26-29)27-18(31)13-4-5-16(22)15(8-13)21(24,25)19(32)28-7-6-17(30)20(3,23)11-28;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;1-3-19(30)6-8-27(9-7-19)18(29)20(22,23)15-10-13(4-5-16(15)21)17(28)25-14-11-24-26(2)12-14/h4-5,8-10,12,17,30H,6-7,11H2,1-3H3,(H,27,31);2*3,6-7,10-11,15-17,29H,1,4-5,8-9H2,2H3,(H,26,30);4-5,10-12,30H,3,6-9H2,1-2H3,(H,25,28)/t;2*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-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-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-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 1721.73 g/mol, XLogP of 12.74, 20 rotatable bonds, 8 hydrogen bond donors, and 20 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-(1-propan-2-ylpyrazol-4-yl)benzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 163955946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).