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

C33H38ClN3O2 — CID 66791624

About (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-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 66791624) has the molecular formula C33H38ClN3O2 and a molecular weight of 544.14 g/mol. Its IUPAC name is (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-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 66791624
• Molecular Formula: C33H38ClN3O2
• Molecular Weight: 544.14 g/mol
• Exact Mass: 543.27
• IUPAC Name: (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
• InChI: InChI=1S/C33H38ClN3O2/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/h3-6,10-17,24,27H,7-9,18-23H2,1-2H3/t24-,27-/m1/s1
• InChIKey: QVQYKUCXJQUATB-SHQCIBLASA-N
• XLogP: 7.37
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.14
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-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-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 66791624) is (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-(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-(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.

What is the InChIKey of (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 QVQYKUCXJQUATB-SHQCIBLASA-N. The full InChI is InChI=1S/C33H38ClN3O2/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/h3-6,10-17,24,27H,7-9,18-23H2,1-2H3/t24-,27-/m1/s1.

What are the key properties of (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-(2-chlorophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 544.14 g/mol, XLogP of 7.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 66791624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).