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

C33H43F3N2O2S — CID 6434100

IUPAC2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C33H43F3N2O2S/c1-2-3-4-5-6-7-8-15-32(39)40-24-23-38-21-19-37(20-22-38)18-11-13-27-28-12-9-10-14-30(28)41-31-17-16-26(25-29(27)31)33(34,35)36/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13+
InChIKeyUIKWDDSLMBHIFT-UVHMKAGCSA-N
MW588.78 g/mol
LogP8.29
Rot. Bonds14

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

2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate (PubChem CID 6434100) has the molecular formula C33H43F3N2O2S and a molecular weight of 588.78 g/mol. Its IUPAC name is 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate.

Molecular Properties

Compound Name2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate
PubChem CID6434100
Molecular FormulaC33H43F3N2O2S
Molecular Weight588.78 g/mol
Exact Mass588.30
IUPAC Name2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C33H43F3N2O2S/c1-2-3-4-5-6-7-8-15-32(39)40-24-23-38-21-19-37(20-22-38)18-11-13-27-28-12-9-10-14-30(28)41-31-17-16-26(25-29(27)31)33(34,35)36/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13+
InChIKeyUIKWDDSLMBHIFT-UVHMKAGCSA-N
XLogP8.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Zuclopenthixol Decanoate
CID 6450333
Clopenthixol decanoate
CID 6450313
Flupenthixol decanote
CID 3032886
2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate
CID 91748165
(Z)-2-(4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)piperazin-1-yl)ethyl decanoate
CID 3085086
Heptanoic acid, monohydrochloride
CID 54601303
4Alc2UL25Z
CID 169490750
9-Octadecenoic acid (9Z)-, 2-[4-[(3Z)-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-1-piperazinyl]ethyl ester
CID 3020943
Flupentixol decanoate, (Z)-
CID 10415975
2-[4-(9-Fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate
CID 12520159
decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
CID 22235090
Decanoic acid;2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
CID 73877109

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate?
The IUPAC name of 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate (CID 6434100) is 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate.
What is the SMILES notation for 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate?
The canonical SMILES for 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate is CCCCCCCCCC(=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 decanoate?
The InChIKey is UIKWDDSLMBHIFT-UVHMKAGCSA-N. The full InChI is InChI=1S/C33H43F3N2O2S/c1-2-3-4-5-6-7-8-15-32(39)40-24-23-38-21-19-37(20-22-38)18-11-13-27-28-12-9-10-14-30(28)41-31-17-16-26(25-29(27)31)33(34,35)36/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13+.
What are the key properties of 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate?
2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate has a molecular weight of 588.78 g/mol, XLogP of 8.29, 14 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 decanoate is sourced from PubChem (CID 6434100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).