2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol

C22H26F3N3O2S — CID 71316896

IUPAC2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
SMILES[2H]C1([2H])N(CCO)C([2H])([2H])C([2H])([2H])N(CCCN2c3ccccc3S(=O)c3ccc(C(F)(F)F)cc32)C1([2H])[2H]
InChIInChI=1S/C22H26F3N3O2S/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)31(21)30)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/i10D2,11D2,12D2,13D2
InChIKeyUFPPOFUTIWYLNR-BGKXKQMNSA-N
MW461.58 g/mol
LogP3.32
Rot. Bonds6

About 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol

2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol (PubChem CID 71316896) has the molecular formula C22H26F3N3O2S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
PubChem CID71316896
Molecular FormulaC22H26F3N3O2S
Molecular Weight461.58 g/mol
Exact Mass461.22
IUPAC Name2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
SMILES[2H]C1([2H])N(CCO)C([2H])([2H])C([2H])([2H])N(CCCN2c3ccccc3S(=O)c3ccc(C(F)(F)F)cc32)C1([2H])[2H]
InChIInChI=1S/C22H26F3N3O2S/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)31(21)30)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/i10D2,11D2,12D2,13D2
InChIKeyUFPPOFUTIWYLNR-BGKXKQMNSA-N
XLogP3.32
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol with MolForge

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Related Compounds

2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol
CID 169440664
2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride
CID 129318394
2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
CID 154573268
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol
CID 162578071
(Z)-octadec-9-enoic acid;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
CID 70357908
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 154273971
2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
CID 76971724
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine
CID 11559847

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol (CID 71316896) is 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol is [2H]C1([2H])N(CCO)C([2H])([2H])C([2H])([2H])N(CCCN2c3ccccc3S(=O)c3ccc(C(F)(F)F)cc32)C1([2H])[2H].
What is the InChIKey of 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol?
The InChIKey is UFPPOFUTIWYLNR-BGKXKQMNSA-N. The full InChI is InChI=1S/C22H26F3N3O2S/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)31(21)30)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/i10D2,11D2,12D2,13D2.
What are the key properties of 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol?
2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol has a molecular weight of 461.58 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 71316896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).