2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol

C20H25ClFN3O — CID 98575645

About 2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol

2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol (PubChem CID 98575645) has the molecular formula C20H25ClFN3O and a molecular weight of 377.89 g/mol. Its IUPAC name is 2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 98575645
• Molecular Formula: C20H25ClFN3O
• Molecular Weight: 377.89 g/mol
• Exact Mass: 377.17
• IUPAC Name: 2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
• SMILES: Cc1cccc(CN2CCN(Cc3ccc(F)cc3Cl)C[C@H]2CCO)n1
• InChI: InChI=1S/C20H25ClFN3O/c1-15-3-2-4-18(23-15)13-25-9-8-24(14-19(25)7-10-26)12-16-5-6-17(22)11-20(16)21/h2-6,11,19,26H,7-10,12-14H2,1H3/t19-/m1/s1
• InChIKey: BELNNVFNIKDJFQ-LJQANCHMSA-N
• XLogP: 3.25
• TPSA: 39.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.89
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol (CID 98575645) is 2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol is Cc1cccc(CN2CCN(Cc3ccc(F)cc3Cl)C[C@H]2CCO)n1.

What is the InChIKey of 2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol?

The InChIKey is BELNNVFNIKDJFQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25ClFN3O/c1-15-3-2-4-18(23-15)13-25-9-8-24(14-19(25)7-10-26)12-16-5-6-17(22)11-20(16)21/h2-6,11,19,26H,7-10,12-14H2,1H3/t19-/m1/s1.

What are the key properties of 2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol?

2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 377.89 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 98575645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).