(3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

C34H41N3O3 — CID 66791866

About (3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

(3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 66791866) has the molecular formula C34H41N3O3 and a molecular weight of 539.72 g/mol. Its IUPAC name is (3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 66791866
• Molecular Formula: C34H41N3O3
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.31
• IUPAC Name: (3R)-4-[4-(2-methoxyphenyl)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(-c4ccccc4OC)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C34H41N3O3/c1-25(22-26-15-17-27(18-16-26)29-11-4-7-14-32(29)40-3)23-33(38)36-19-8-10-28(24-36)34-35-30-12-5-6-13-31(30)37(34)20-9-21-39-2/h4-7,11-18,25,28H,8-10,19-24H2,1-3H3/t25-,28-/m1/s1
• InChIKey: FVQYIMOKKQKDBJ-LEAFIULHSA-N
• XLogP: 6.72
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of (3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 66791866) is (3R)-4-[4-(2-methoxyphenyl)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-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for (3R)-4-[4-(2-methoxyphenyl)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(-c4ccccc4OC)cc3)C2)nc2ccccc21.

What is the InChIKey of (3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The InChIKey is FVQYIMOKKQKDBJ-LEAFIULHSA-N. The full InChI is InChI=1S/C34H41N3O3/c1-25(22-26-15-17-27(18-16-26)29-11-4-7-14-32(29)40-3)23-33(38)36-19-8-10-28(24-36)34-35-30-12-5-6-13-31(30)37(34)20-9-21-39-2/h4-7,11-18,25,28H,8-10,19-24H2,1-3H3/t25-,28-/m1/s1.

What are the key properties of (3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

(3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 539.72 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66791866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).