1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone

C25H27FN2O2 — CID 54551285

IUPAC1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1cccc2ccccc12
InChIInChI=1S/C25H27FN2O2/c1-18-15-28(19(2)14-27(18)16-20-10-12-22(26)13-11-20)25(29)17-30-24-9-5-7-21-6-3-4-8-23(21)24/h3-13,18-19H,14-17H2,1-2H3/t18-,19+/m0/s1
InChIKeyZKBOOQLFKSSEKJ-RBUKOAKNSA-N
MW406.50 g/mol
LogP4.48
Rot. Bonds5

About 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone

1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone (PubChem CID 54551285) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone.

Molecular Properties

Compound Name1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone
PubChem CID54551285
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1cccc2ccccc12
InChIInChI=1S/C25H27FN2O2/c1-18-15-28(19(2)14-27(18)16-20-10-12-22(26)13-11-20)25(29)17-30-24-9-5-7-21-6-3-4-8-23(21)24/h3-13,18-19H,14-17H2,1-2H3/t18-,19+/m0/s1
InChIKeyZKBOOQLFKSSEKJ-RBUKOAKNSA-N
XLogP4.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone?
The IUPAC name of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone (CID 54551285) is 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone.
What is the SMILES notation for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone?
The canonical SMILES for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1cccc2ccccc12.
What is the InChIKey of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone?
The InChIKey is ZKBOOQLFKSSEKJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-18-15-28(19(2)14-27(18)16-20-10-12-22(26)13-11-20)25(29)17-30-24-9-5-7-21-6-3-4-8-23(21)24/h3-13,18-19H,14-17H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone?
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone has a molecular weight of 406.50 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone is sourced from PubChem (CID 54551285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).