1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone

C23H29FN2O4 — CID 69105228

IUPAC1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccccc2OCCO)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C23H29FN2O4/c1-17-14-26(18(2)13-25(17)15-19-7-9-20(24)10-8-19)23(28)16-30-22-6-4-3-5-21(22)29-12-11-27/h3-10,17-18,27H,11-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyHTSXITVXMUUAIJ-MSOLQXFVSA-N
MW416.49 g/mol
LogP2.70
Rot. Bonds8

About 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone

1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone (PubChem CID 69105228) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone
PubChem CID69105228
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccccc2OCCO)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C23H29FN2O4/c1-17-14-26(18(2)13-25(17)15-19-7-9-20(24)10-8-19)23(28)16-30-22-6-4-3-5-21(22)29-12-11-27/h3-10,17-18,27H,11-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyHTSXITVXMUUAIJ-MSOLQXFVSA-N
XLogP2.70
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone?
The IUPAC name of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone (CID 69105228) is 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone.
What is the SMILES notation for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone?
The canonical SMILES for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone is C[C@@H]1CN(C(=O)COc2ccccc2OCCO)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone?
The InChIKey is HTSXITVXMUUAIJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-17-14-26(18(2)13-25(17)15-19-7-9-20(24)10-8-19)23(28)16-30-22-6-4-3-5-21(22)29-12-11-27/h3-10,17-18,27H,11-16H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone?
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone has a molecular weight of 416.49 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[2-(2-hydroxyethoxy)phenoxy]ethanone is sourced from PubChem (CID 69105228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).