1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone

C22H25F3N2O3 — CID 1252724

IUPAC1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N2O3/c1-16(28)20-7-2-3-8-21(20)30-15-19(29)14-26-9-11-27(12-10-26)18-6-4-5-17(13-18)22(23,24)25/h2-8,13,19,29H,9-12,14-15H2,1H3/t19-/m0/s1
InChIKeyDWTDGCXSUCRGEH-IBGZPJMESA-N
MW422.45 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone

1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone (PubChem CID 1252724) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone
PubChem CID1252724
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N2O3/c1-16(28)20-7-2-3-8-21(20)30-15-19(29)14-26-9-11-27(12-10-26)18-6-4-5-17(13-18)22(23,24)25/h2-8,13,19,29H,9-12,14-15H2,1H3/t19-/m0/s1
InChIKeyDWTDGCXSUCRGEH-IBGZPJMESA-N
XLogP3.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone with MolForge

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Related Compounds

(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 34064800
N-[4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]acetamide
CID 18559038
1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 1263693
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 15634210
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone
CID 2968485
1-(2-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18884587
1-(1-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18807491
1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride
CID 2966841
1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18865075
(2S)-1-cyclopentyloxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 42588080
1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 110181730
1-[4-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanone
CID 110906728

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone (CID 1252724) is 1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone is CC(=O)c1ccccc1OC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone?
The InChIKey is DWTDGCXSUCRGEH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-16(28)20-7-2-3-8-21(20)30-15-19(29)14-26-9-11-27(12-10-26)18-6-4-5-17(13-18)22(23,24)25/h2-8,13,19,29H,9-12,14-15H2,1H3/t19-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone?
1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone has a molecular weight of 422.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 1252724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).