(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane

C65H80BBrF2N8O6 — CID 159372171

About (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane

(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane (PubChem CID 159372171) has the molecular formula C65H80BBrF2N8O6 and a molecular weight of 1198.12 g/mol. Its IUPAC name is (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane.

Molecular Properties

• Compound Name: (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane
• PubChem CID: 159372171
• Molecular Formula: C65H80BBrF2N8O6
• Molecular Weight: 1198.12 g/mol
• Exact Mass: 1196.54
• IUPAC Name: (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane
• SMILES: C.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccnc4F)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.OB(O)c1ccncc1F
• InChI: InChI=1S/C32H37FN4O2.C27H34BrN3O2.C5H5BFNO2.CH4/c1-23(20-24-12-14-25(15-13-24)27-9-5-16-34-31(27)33)21-30(38)36-17-6-8-26(22-36)32-35-28-10-3-4-11-29(28)37(32)18-7-19-39-2;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;7-5-3-8-2-1-4(5)6(9)10;/h3-5,9-16,23,26H,6-8,17-22H2,1-2H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;1-3,9-10H;1H4/t23-,26-;20-,22-;;/m11../s1
• InChIKey: LJWNLGKHIQTYPQ-RPVWVISJSA-N
• XLogP: 11.60
• TPSA: 160.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.12
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane?

The IUPAC name of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane (CID 159372171) is (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane.

What is the SMILES notation for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane?

The canonical SMILES for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane is C.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccnc4F)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.OB(O)c1ccncc1F.

What is the InChIKey of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane?

The InChIKey is LJWNLGKHIQTYPQ-RPVWVISJSA-N. The full InChI is InChI=1S/C32H37FN4O2.C27H34BrN3O2.C5H5BFNO2.CH4/c1-23(20-24-12-14-25(15-13-24)27-9-5-16-34-31(27)33)21-30(38)36-17-6-8-26(22-36)32-35-28-10-3-4-11-29(28)37(32)18-7-19-39-2;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;7-5-3-8-2-1-4(5)6(9)10;/h3-5,9-16,23,26H,6-8,17-22H2,1-2H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;1-3,9-10H;1H4/t23-,26-;20-,22-;;/m11../s1.

What are the key properties of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane?

(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane has a molecular weight of 1198.12 g/mol, XLogP of 11.60, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3-fluoro-4-pyridinyl)boronic acid;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane is sourced from PubChem (CID 159372171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).