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

C29H41FN2O2 — CID 69297098

IUPAC1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C29H41FN2O2/c1-21-17-32(22(2)16-31(21)18-23-8-12-25(30)13-9-23)27(33)19-34-26-14-10-24(11-15-26)29(6,7)20-28(3,4)5/h8-15,21-22H,16-20H2,1-7H3/t21-,22+/m1/s1
InChIKeyRMBDHJJDIXTPTG-YADHBBJMSA-N
MW468.66 g/mol
LogP6.04
Rot. Bonds7

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

1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone (PubChem CID 69297098) has the molecular formula C29H41FN2O2 and a molecular weight of 468.66 g/mol. Its IUPAC name is 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone
PubChem CID69297098
Molecular FormulaC29H41FN2O2
Molecular Weight468.66 g/mol
Exact Mass468.32
IUPAC Name1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C29H41FN2O2/c1-21-17-32(22(2)16-31(21)18-23-8-12-25(30)13-9-23)27(33)19-34-26-14-10-24(11-15-26)29(6,7)20-28(3,4)5/h8-15,21-22H,16-20H2,1-7H3/t21-,22+/m1/s1
InChIKeyRMBDHJJDIXTPTG-YADHBBJMSA-N
XLogP6.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone?
The IUPAC name of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone (CID 69297098) is 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone?
The canonical SMILES for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone is C[C@@H]1CN(C(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone?
The InChIKey is RMBDHJJDIXTPTG-YADHBBJMSA-N. The full InChI is InChI=1S/C29H41FN2O2/c1-21-17-32(22(2)16-31(21)18-23-8-12-25(30)13-9-23)27(33)19-34-26-14-10-24(11-15-26)29(6,7)20-28(3,4)5/h8-15,21-22H,16-20H2,1-7H3/t21-,22+/m1/s1.
What are the key properties of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone?
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone has a molecular weight of 468.66 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone is sourced from PubChem (CID 69297098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).