2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol

C33H44FN3O — CID 28720985

About 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol

2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol (PubChem CID 28720985) has the molecular formula C33H44FN3O and a molecular weight of 517.73 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol
• PubChem CID: 28720985
• Molecular Formula: C33H44FN3O
• Molecular Weight: 517.73 g/mol
• Exact Mass: 517.35
• IUPAC Name: 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol
• SMILES: CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCN(c3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C33H44FN3O/c1-32(2,3)28-21-24(22-29(31(28)38)33(4,5)6)30(23-9-13-26(14-10-23)35(7)8)37-19-17-36(18-20-37)27-15-11-25(34)12-16-27/h9-16,21-22,30,38H,17-20H2,1-8H3/t30-/m1/s1
• InChIKey: TYLSPKYIYXNCON-SSEXGKCCSA-N
• XLogP: 7.10
• TPSA: 29.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.73
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol?

The IUPAC name of 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol (CID 28720985) is 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol.

What is the SMILES notation for 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol?

The canonical SMILES for 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol is CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCN(c3ccc(F)cc3)CC2)cc1.

What is the InChIKey of 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol?

The InChIKey is TYLSPKYIYXNCON-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H44FN3O/c1-32(2,3)28-21-24(22-29(31(28)38)33(4,5)6)30(23-9-13-26(14-10-23)35(7)8)37-19-17-36(18-20-37)27-15-11-25(34)12-16-27/h9-16,21-22,30,38H,17-20H2,1-8H3/t30-/m1/s1.

What are the key properties of 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol?

2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol has a molecular weight of 517.73 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 28720985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).