12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane

C56H56ClF9N8O8 — CID 158054600

About 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane

12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane (PubChem CID 158054600) has the molecular formula C56H56ClF9N8O8 and a molecular weight of 1175.55 g/mol. Its IUPAC name is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane.

Molecular Properties

• Compound Name: 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane
• PubChem CID: 158054600
• Molecular Formula: C56H56ClF9N8O8
• Molecular Weight: 1175.55 g/mol
• Exact Mass: 1174.38
• IUPAC Name: 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane
• SMILES: C.C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Cl)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.CN(CCCNC(=O)C1=C(O)c2ncc(Cc3ccc(F)cc3)c3c2N(C1)CC(F)(F)CN3)CC(F)(F)F
• InChI: InChI=1S/C29H21ClF3N3O6.C25H27F6N5O2.2CH4/c1-2-42-28(41)20-24(37)22-23(21(30)16(12-34-22)11-15-7-9-17(31)10-8-15)35(27(20)40)13-29(32,33)14-36-25(38)18-5-3-4-6-19(18)26(36)39;1-35(14-25(29,30)31)8-2-7-32-23(38)18-11-36-13-24(27,28)12-34-19-16(9-15-3-5-17(26)6-4-15)10-33-20(21(19)36)22(18)37;;/h3-10,12,37H,2,11,13-14H2,1H3;3-6,10,34,37H,2,7-9,11-14H2,1H3,(H,32,38);2*1H4
• InChIKey: FJWRSWAHWDYYPP-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 199.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.55
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane?

The IUPAC name of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane (CID 158054600) is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane.

What is the SMILES notation for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane?

The canonical SMILES for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane is C.C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Cl)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.CN(CCCNC(=O)C1=C(O)c2ncc(Cc3ccc(F)cc3)c3c2N(C1)CC(F)(F)CN3)CC(F)(F)F.

What is the InChIKey of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane?

The InChIKey is FJWRSWAHWDYYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N3O6.C25H27F6N5O2.2CH4/c1-2-42-28(41)20-24(37)22-23(21(30)16(12-34-22)11-15-7-9-17(31)10-8-15)35(27(20)40)13-29(32,33)14-36-25(38)18-5-3-4-6-19(18)26(36)39;1-35(14-25(29,30)31)8-2-7-32-23(38)18-11-36-13-24(27,28)12-34-19-16(9-15-3-5-17(26)6-4-15)10-33-20(21(19)36)22(18)37;;/h3-10,12,37H,2,11,13-14H2,1H3;3-6,10,34,37H,2,7-9,11-14H2,1H3,(H,32,38);2*1H4.

What are the key properties of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane?

12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane has a molecular weight of 1175.55 g/mol, XLogP of 9.83, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane is sourced from PubChem (CID 158054600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).