tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione)

C168H183Cl4F15N32O20 — CID 165088594

About tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione)

tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione) (PubChem CID 165088594) has the molecular formula C168H183Cl4F15N32O20 and a molecular weight of 3397.30 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione).

Molecular Properties

• Compound Name: tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione)
• PubChem CID: 165088594
• Molecular Formula: C168H183Cl4F15N32O20
• Molecular Weight: 3397.30 g/mol
• Exact Mass: 3393.28
• IUPAC Name: tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione)
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
• InChI: InChI=1S/4C37H39ClF3N7O4.C20H27F3N4O4/c4*1-45-19-26(24-7-9-42-18-25(24)36(45)51)22-15-28(38)27(32(16-22)52-2)20-46-10-8-33(37(40,41)21-46)48-13-11-47(12-14-48)31-5-3-23(17-29(31)39)43-30-4-6-34(49)44-35(30)50;1-19(2,3)31-18(28)26-7-6-17(20(22,23)13-26)25-10-8-24(9-11-25)16-5-4-14(27(29)30)12-15(16)21/h4*3,5,7,9,15-19,30,33,43H,4,6,8,10-14,20-21H2,1-2H3,(H,44,49,50);4-5,12,17H,6-11,13H2,1-3H3
• InChIKey: WHVUMMYVYOMORJ-UHFFFAOYSA-N
• XLogP: 22.10
• TPSA: 527.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 46
• Rotatable Bonds: 35
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3397.30
LogP ≤ 5	22.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione)?

The IUPAC name of tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione) (CID 165088594) is tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione).

What is the SMILES notation for tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione)?

The canonical SMILES for tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione) is CC(C)(C)OC(=O)N1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.

What is the InChIKey of tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione)?

The InChIKey is WHVUMMYVYOMORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C37H39ClF3N7O4.C20H27F3N4O4/c4*1-45-19-26(24-7-9-42-18-25(24)36(45)51)22-15-28(38)27(32(16-22)52-2)20-46-10-8-33(37(40,41)21-46)48-13-11-47(12-14-48)31-5-3-23(17-29(31)39)43-30-4-6-34(49)44-35(30)50;1-19(2,3)31-18(28)26-7-6-17(20(22,23)13-26)25-10-8-24(9-11-25)16-5-4-14(27(29)30)12-15(16)21/h4*3,5,7,9,15-19,30,33,43H,4,6,8,10-14,20-21H2,1-2H3,(H,44,49,50);4-5,12,17H,6-11,13H2,1-3H3.

What are the key properties of tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione)?

tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione) has a molecular weight of 3397.30 g/mol, XLogP of 22.10, 35 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]piperidine-1-carboxylate;tetrakis(3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione) is sourced from PubChem (CID 165088594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).