4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C60H57F11N8O11S2 — CID 159897767

About 4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide

4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 159897767) has the molecular formula C60H57F11N8O11S2 and a molecular weight of 1339.27 g/mol. Its IUPAC name is 4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 159897767
• Molecular Formula: C60H57F11N8O11S2
• Molecular Weight: 1339.27 g/mol
• Exact Mass: 1338.34
• IUPAC Name: 4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: COC(=O)c1ccc(N)c(F)c1.Cc1nc2ccccc2n1C1CC2N(CCC3(c4cccc(F)c4)CCN(C(=O)c4ccc(NS(=O)(=O)C(F)(F)F)c(F)c4)CC3)C3CCC32C1.Nc1ccc(C(=O)O)cc1F.O=C(O)c1ccc(NS(=O)(=O)C(F)(F)F)c(F)c1
• InChI: InChI=1S/C37H38F5N5O3S.C8H5F4NO4S.C8H8FNO2.C7H6FNO2/c1-23-43-30-7-2-3-8-31(30)47(23)27-21-33-36(22-27)12-11-32(36)46(33)18-15-35(25-5-4-6-26(38)20-25)13-16-45(17-14-35)34(48)24-9-10-29(28(39)19-24)44-51(49,50)37(40,41)42;9-5-3-4(7(14)15)1-2-6(5)13-18(16,17)8(10,11)12;1-12-8(11)5-2-3-7(10)6(9)4-5;8-5-3-4(7(10)11)1-2-6(5)9/h2-10,19-20,27,32-33,44H,11-18,21-22H2,1H3;1-3,13H,(H,14,15);2-4H,10H2,1H3;1-3H,9H2,(H,10,11)
• InChIKey: NVOHAQCICMMMBA-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 286.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1339.27
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of 4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 159897767) is 4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for 4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for 4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide is COC(=O)c1ccc(N)c(F)c1.Cc1nc2ccccc2n1C1CC2N(CCC3(c4cccc(F)c4)CCN(C(=O)c4ccc(NS(=O)(=O)C(F)(F)F)c(F)c4)CC3)C3CCC32C1.Nc1ccc(C(=O)O)cc1F.O=C(O)c1ccc(NS(=O)(=O)C(F)(F)F)c(F)c1.

What is the InChIKey of 4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is NVOHAQCICMMMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F5N5O3S.C8H5F4NO4S.C8H8FNO2.C7H6FNO2/c1-23-43-30-7-2-3-8-31(30)47(23)27-21-33-36(22-27)12-11-32(36)46(33)18-15-35(25-5-4-6-26(38)20-25)13-16-45(17-14-35)34(48)24-9-10-29(28(39)19-24)44-51(49,50)37(40,41)42;9-5-3-4(7(14)15)1-2-6(5)13-18(16,17)8(10,11)12;1-12-8(11)5-2-3-7(10)6(9)4-5;8-5-3-4(7(10)11)1-2-6(5)9/h2-10,19-20,27,32-33,44H,11-18,21-22H2,1H3;1-3,13H,(H,14,15);2-4H,10H2,1H3;1-3H,9H2,(H,10,11).

What are the key properties of 4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 1339.27 g/mol, XLogP of 11.40, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-fluorobenzoic acid;3-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid;methyl 4-amino-3-fluorobenzoate;1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[8-(2-methylbenzimidazol-1-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 159897767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).