1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone

C26H29FN2O2 — CID 22263771

IUPAC1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone
SMILESCc1ccc2ccccc2c1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C26H29FN2O2/c1-18-8-11-22-6-4-5-7-24(22)26(18)31-17-25(30)29-15-19(2)28(14-20(29)3)16-21-9-12-23(27)13-10-21/h4-13,19-20H,14-17H2,1-3H3
InChIKeyNBKOYTDVMCLYCF-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.79
Rot. Bonds5

About 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone

1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone (PubChem CID 22263771) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone
PubChem CID22263771
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone
SMILESCc1ccc2ccccc2c1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C26H29FN2O2/c1-18-8-11-22-6-4-5-7-24(22)26(18)31-17-25(30)29-15-19(2)28(14-20(29)3)16-21-9-12-23(27)13-10-21/h4-13,19-20H,14-17H2,1-3H3
InChIKeyNBKOYTDVMCLYCF-UHFFFAOYSA-N
XLogP4.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone (CID 22263771) is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone is Cc1ccc2ccccc2c1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone?
The InChIKey is NBKOYTDVMCLYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2/c1-18-8-11-22-6-4-5-7-24(22)26(18)31-17-25(30)29-15-19(2)28(14-20(29)3)16-21-9-12-23(27)13-10-21/h4-13,19-20H,14-17H2,1-3H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone?
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone has a molecular weight of 420.53 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone is sourced from PubChem (CID 22263771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).