1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone

C16H21F3N2O3 — CID 124589394

IUPAC1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
SMILESC[C@H]1CN(C(=O)COc2ccccc2OCC(F)(F)F)C[C@H](C)N1
InChIInChI=1S/C16H21F3N2O3/c1-11-7-21(8-12(2)20-11)15(22)9-23-13-5-3-4-6-14(13)24-10-16(17,18)19/h3-6,11-12,20H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyLKIDDDFOTIKBAV-RYUDHWBXSA-N
MW346.35 g/mol
LogP2.22
Rot. Bonds5

About 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone

1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone (PubChem CID 124589394) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
PubChem CID124589394
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
SMILESC[C@H]1CN(C(=O)COc2ccccc2OCC(F)(F)F)C[C@H](C)N1
InChIInChI=1S/C16H21F3N2O3/c1-11-7-21(8-12(2)20-11)15(22)9-23-13-5-3-4-6-14(13)24-10-16(17,18)19/h3-6,11-12,20H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyLKIDDDFOTIKBAV-RYUDHWBXSA-N
XLogP2.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 124589814
2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124614028
1-(4-ethylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 56824387
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124611313
(3S,4S)-1-[2-(2-ethoxyphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950377
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride
CID 119593611
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-ethoxyphenoxy)ethanone
CID 106671784
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 119622438
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124691393
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 124590512
[(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 124591094
2-(2-ethylphenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124684295

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone (CID 124589394) is 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone is C[C@H]1CN(C(=O)COc2ccccc2OCC(F)(F)F)C[C@H](C)N1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
The InChIKey is LKIDDDFOTIKBAV-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-11-7-21(8-12(2)20-11)15(22)9-23-13-5-3-4-6-14(13)24-10-16(17,18)19/h3-6,11-12,20H,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone has a molecular weight of 346.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone is sourced from PubChem (CID 124589394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).