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

C25H29F3N2O2S — CID 91748165

IUPAC2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CCCC2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C25H29F3N2O2S/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/h2-3,5,7-9,17,20H,4,6,10-16H2,1H3
InChIKeySTBJJGZWHFOMSZ-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.26
Rot. Bonds7

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

2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate (PubChem CID 91748165) has the molecular formula C25H29F3N2O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate
PubChem CID91748165
Molecular FormulaC25H29F3N2O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CCCC2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C25H29F3N2O2S/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/h2-3,5,7-9,17,20H,4,6,10-16H2,1H3
InChIKeySTBJJGZWHFOMSZ-UHFFFAOYSA-N
XLogP5.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate (CID 91748165) is 2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(CCCC2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate?
The InChIKey is STBJJGZWHFOMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2S/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/h2-3,5,7-9,17,20H,4,6,10-16H2,1H3.
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate?
2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate has a molecular weight of 478.58 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 91748165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).