2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate

C25H27F3N2O2S — CID 169490750

IUPAC2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C25H27F3N2O2S/c1-18(31)32-16-15-30-13-11-29(12-14-30)10-4-6-20-21-5-2-3-7-23(21)33-24-9-8-19(17-22(20)24)25(26,27)28/h2-3,5-9,17H,4,10-16H2,1H3/b20-6+
InChIKeyLIMWKBFFZAAUHI-CGOBSMCZSA-N
MW476.56 g/mol
LogP5.17
Rot. Bonds6

About 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate

2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate (PubChem CID 169490750) has the molecular formula C25H27F3N2O2S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate
PubChem CID169490750
Molecular FormulaC25H27F3N2O2S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Name2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C25H27F3N2O2S/c1-18(31)32-16-15-30-13-11-29(12-14-30)10-4-6-20-21-5-2-3-7-23(21)33-24-9-8-19(17-22(20)24)25(26,27)28/h2-3,5-9,17H,4,10-16H2,1H3/b20-6+
InChIKeyLIMWKBFFZAAUHI-CGOBSMCZSA-N
XLogP5.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Related Compounds

Flupentixol
CID 5281881
Flupentixol Dihydrochloride
CID 5282483
Trans-flupenthixol
CID 5281878
cis-(Z)-Flupenthixol dihydrochloride
CID 10140115
Flupenthixol Decanoate
CID 6434100
2-[4-[3-[2-(Trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanol
CID 17012
cis-(Z)-Flupentixol Dihydrochloride
CID 17011
Flupentixol dihydrochloride, (E)-
CID 6506406
Morpholine, 4-(3-(2-methylthioxanthen-9-yl)propyl)-, hydrochloride
CID 24840294
[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]methanol
CID 44338849
Flupentixol-M sulphoxide
CID 154573268
Flupenthixol decanote
CID 3032886

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate (CID 169490750) is 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate?
The InChIKey is LIMWKBFFZAAUHI-CGOBSMCZSA-N. The full InChI is InChI=1S/C25H27F3N2O2S/c1-18(31)32-16-15-30-13-11-29(12-14-30)10-4-6-20-21-5-2-3-7-23(21)33-24-9-8-19(17-22(20)24)25(26,27)28/h2-3,5-9,17H,4,10-16H2,1H3/b20-6+.
What are the key properties of 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate?
2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate has a molecular weight of 476.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 169490750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).