bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide

C88H84Cl3F14N11O9 — CID 163506513

About bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide

bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide (PubChem CID 163506513) has the molecular formula C88H84Cl3F14N11O9 and a molecular weight of 1812.04 g/mol. Its IUPAC name is bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide.

Molecular Properties

• Compound Name: bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide
• PubChem CID: 163506513
• Molecular Formula: C88H84Cl3F14N11O9
• Molecular Weight: 1812.04 g/mol
• Exact Mass: 1809.53
• IUPAC Name: bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide
• SMILES: C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F.C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2ccnc(Cl)c2)ccc1F.C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2ccnc(Cl)c2)ccc1F.CCC1(O)CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccnc(Cl)c3)ccc2F)CC1
• InChI: InChI=1S/C23H21F5N2O2.2C22H21ClF3N3O2.C21H21ClF3N3O3/c1-12(30-15-4-5-16(30)11-17(31)10-15)23(27,28)18-8-13(2-6-19(18)24)22(32)29-14-3-7-20(25)21(26)9-14;2*1-12(29-15-3-4-16(29)11-17(30)10-15)22(25,26)18-8-13(2-5-19(18)24)21(31)28-14-6-7-27-20(23)9-14;1-2-20(31)6-9-28(10-7-20)19(30)21(24,25)15-11-13(3-4-16(15)23)18(29)27-14-5-8-26-17(22)12-14/h2-3,6-9,15-17,31H,1,4-5,10-11H2,(H,29,32);2*2,5-9,15-17,30H,1,3-4,10-11H2,(H,27,28,31);3-5,8,11-12,31H,2,6-7,9-10H2,1H3,(H,26,27,29)/t3*15-,16+,17?
• InChIKey: CYZWAWFKRPHZCL-AXFNQTRWSA-N
• XLogP: 18.37
• TPSA: 266.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.04
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide?

The IUPAC name of bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide (CID 163506513) is bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide.

What is the SMILES notation for bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide?

The canonical SMILES for bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide is C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F.C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2ccnc(Cl)c2)ccc1F.C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2ccnc(Cl)c2)ccc1F.CCC1(O)CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccnc(Cl)c3)ccc2F)CC1.

What is the InChIKey of bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide?

The InChIKey is CYZWAWFKRPHZCL-AXFNQTRWSA-N. The full InChI is InChI=1S/C23H21F5N2O2.2C22H21ClF3N3O2.C21H21ClF3N3O3/c1-12(30-15-4-5-16(30)11-17(31)10-15)23(27,28)18-8-13(2-6-19(18)24)22(32)29-14-3-7-20(25)21(26)9-14;2*1-12(29-15-3-4-16(29)11-17(30)10-15)22(25,26)18-8-13(2-5-19(18)24)21(31)28-14-6-7-27-20(23)9-14;1-2-20(31)6-9-28(10-7-20)19(30)21(24,25)15-11-13(3-4-16(15)23)18(29)27-14-5-8-26-17(22)12-14/h2-3,6-9,15-17,31H,1,4-5,10-11H2,(H,29,32);2*2,5-9,15-17,30H,1,3-4,10-11H2,(H,27,28,31);3-5,8,11-12,31H,2,6-7,9-10H2,1H3,(H,26,27,29)/t3*15-,16+,17?;.

What are the key properties of bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide?

bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide has a molecular weight of 1812.04 g/mol, XLogP of 18.37, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluorobenzamide);N-(2-chloro-4-pyridinyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide is sourced from PubChem (CID 163506513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).