N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide

C91H81ClF16N12O10 — CID 163560476

About N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide

N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide (PubChem CID 163560476) has the molecular formula C91H81ClF16N12O10 and a molecular weight of 1842.14 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide
• PubChem CID: 163560476
• Molecular Formula: C91H81ClF16N12O10
• Molecular Weight: 1842.14 g/mol
• Exact Mass: 1840.56
• IUPAC Name: N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide
• SMILES: CC1(F)CN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccnc(Cl)c3)ccc2F)CCC1O.[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(=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)(CC)CC3)c2)ccc1F
• InChI: InChI=1S/2C24H21F4N3O2.C23H21F4N3O3.C20H18ClF4N3O3/c2*1-13(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;1-3-22(33)8-10-30(11-9-22)21(32)23(26,27)16-12-14(4-6-17(16)24)20(31)29-15-5-7-18(25)19(13-15)28-2;1-19(23)10-28(7-5-15(19)29)18(31)20(24,25)13-8-11(2-3-14(13)22)17(30)27-12-4-6-26-16(21)9-12/h2*3-4,7-10,16-18,32H,1,5-6,11-12H2,(H,30,33);4-7,12-13,33H,3,8-11H2,1H3,(H,29,31);2-4,6,8-9,15,29H,5,7,10H2,1H3,(H,26,27,30)/t2*16-,17+,18?
• InChIKey: FQUTVEWQGQXGQA-PGHKLBEUSA-N
• XLogP: 18.88
• TPSA: 270.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.14
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide?

The IUPAC name of N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide (CID 163560476) is N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide.

What is the SMILES notation for N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide?

The canonical SMILES for N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide is CC1(F)CN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccnc(Cl)c3)ccc2F)CCC1O.[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(=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)(CC)CC3)c2)ccc1F.

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

The InChIKey is FQUTVEWQGQXGQA-PGHKLBEUSA-N. The full InChI is InChI=1S/2C24H21F4N3O2.C23H21F4N3O3.C20H18ClF4N3O3/c2*1-13(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;1-3-22(33)8-10-30(11-9-22)21(32)23(26,27)16-12-14(4-6-17(16)24)20(31)29-15-5-7-18(25)19(13-15)28-2;1-19(23)10-28(7-5-15(19)29)18(31)20(24,25)13-8-11(2-3-14(13)22)17(30)27-12-4-6-26-16(21)9-12/h2*3-4,7-10,16-18,32H,1,5-6,11-12H2,(H,30,33);4-7,12-13,33H,3,8-11H2,1H3,(H,29,31);2-4,6,8-9,15,29H,5,7,10H2,1H3,(H,26,27,30)/t2*16-,17+,18?;;.

What are the key properties of N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide?

N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide has a molecular weight of 1842.14 g/mol, XLogP of 18.88, 19 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluorobenzamide;bis(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-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide is sourced from PubChem (CID 163560476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).