2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone

C21H25FN2O2 — CID 16671123

IUPAC2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone
SMILESCOc1cccc(CN2CCN(C(=O)Cc3ccccc3F)[C@@H](C)C2)c1
InChIInChI=1S/C21H25FN2O2/c1-16-14-23(15-17-6-5-8-19(12-17)26-2)10-11-24(16)21(25)13-18-7-3-4-9-20(18)22/h3-9,12,16H,10-11,13-15H2,1-2H3/t16-/m0/s1
InChIKeyNJCWPSMOPZCWNL-INIZCTEOSA-N
MW356.44 g/mol
LogP3.11
Rot. Bonds5

About 2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone

2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 16671123) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone
PubChem CID16671123
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone
SMILESCOc1cccc(CN2CCN(C(=O)Cc3ccccc3F)[C@@H](C)C2)c1
InChIInChI=1S/C21H25FN2O2/c1-16-14-23(15-17-6-5-8-19(12-17)26-2)10-11-24(16)21(25)13-18-7-3-4-9-20(18)22/h3-9,12,16H,10-11,13-15H2,1-2H3/t16-/m0/s1
InChIKeyNJCWPSMOPZCWNL-INIZCTEOSA-N
XLogP3.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone (CID 16671123) is 2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone is COc1cccc(CN2CCN(C(=O)Cc3ccccc3F)[C@@H](C)C2)c1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is NJCWPSMOPZCWNL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-16-14-23(15-17-6-5-8-19(12-17)26-2)10-11-24(16)21(25)13-18-7-3-4-9-20(18)22/h3-9,12,16H,10-11,13-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 356.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 16671123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).