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

C₆₆H₇₈BBrCl₂N₆O₆ — CID 159064214

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

(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 159064214) has the molecular formula C₆₆H₇₈BBrCl₂N₆O₆ and a molecular weight of 1213.01 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;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 159064214
• Molecular Formula: C₆₆H₇₈BBrCl₂N₆O₆
• Molecular Weight: 1213.01 g/mol
• Exact Mass: 1210.46
• IUPAC Name: (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccccc4Cl)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.OB(O)c1ccccc1Cl
• InChI: InChI=1S/C33H38ClN3O2.C27H34BrN3O2.C6H6BClO2/c1-24(21-25-14-16-26(17-15-25)28-10-3-4-11-29(28)34)22-32(38)36-18-7-9-27(23-36)33-35-30-12-5-6-13-31(30)37(33)19-8-20-39-2;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;8-6-4-2-1-3-5(6)7(9)10/h3-6,10-17,24,27H,7-9,18-23H2,1-2H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;1-4,9-10H/t24-,27-;20-,22-;/m11./s1
• InChIKey: JYVUFEZAOCTCMQ-FXONOYIKSA-N
• XLogP: 13.20
• TPSA: 135.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.01
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 159064214) is (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

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;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccccc4Cl)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.OB(O)c1ccccc1Cl.

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;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The InChIKey is JYVUFEZAOCTCMQ-FXONOYIKSA-N. The full InChI is InChI=1S/C33H38ClN3O2.C27H34BrN3O2.C6H6BClO2/c1-24(21-25-14-16-26(17-15-25)28-10-3-4-11-29(28)34)22-32(38)36-18-7-9-27(23-36)33-35-30-12-5-6-13-31(30)37(33)19-8-20-39-2;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;8-6-4-2-1-3-5(6)7(9)10/h3-6,10-17,24,27H,7-9,18-23H2,1-2H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;1-4,9-10H/t24-,27-;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;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 1213.01 g/mol, XLogP of 13.20, 20 rotatable bonds, 2 hydrogen bond donors, and 10 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;(2-chlorophenyl)boronic acid;(3R)-4-[4-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 159064214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159064214 — identifiers, structure, computed properties (public domain)

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