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

C30H38ClF3N2O2S — CID 54601303

IUPAC2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride
SMILESCCCCCCC(=O)OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIInChI=1S/C30H37F3N2O2S.ClH/c1-2-3-4-5-12-29(36)37-21-20-35-18-16-34(17-19-35)15-8-10-24-25-9-6-7-11-27(25)38-28-14-13-23(22-26(24)28)30(31,32)33;/h6-7,9-11,13-14,22H,2-5,8,12,15-21H2,1H3;1H/b24-10+;
InChIKeyXCQAXRXNMRJCGX-CTVFHSNGSA-N
MW583.16 g/mol
LogP7.54
Rot. Bonds11

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

2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride (PubChem CID 54601303) has the molecular formula C30H38ClF3N2O2S and a molecular weight of 583.16 g/mol. Its IUPAC name is 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride
PubChem CID54601303
Molecular FormulaC30H38ClF3N2O2S
Molecular Weight583.16 g/mol
Exact Mass582.23
IUPAC Name2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride
SMILESCCCCCCC(=O)OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIInChI=1S/C30H37F3N2O2S.ClH/c1-2-3-4-5-12-29(36)37-21-20-35-18-16-34(17-19-35)15-8-10-24-25-9-6-7-11-27(25)38-28-14-13-23(22-26(24)28)30(31,32)33;/h6-7,9-11,13-14,22H,2-5,8,12,15-21H2,1H3;1H/b24-10+;
InChIKeyXCQAXRXNMRJCGX-CTVFHSNGSA-N
XLogP7.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.16
LogP ≤ 57.54
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride?
The IUPAC name of 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride (CID 54601303) is 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride.
What is the SMILES notation for 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride?
The canonical SMILES for 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride is CCCCCCC(=O)OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.
What is the InChIKey of 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride?
The InChIKey is XCQAXRXNMRJCGX-CTVFHSNGSA-N. The full InChI is InChI=1S/C30H37F3N2O2S.ClH/c1-2-3-4-5-12-29(36)37-21-20-35-18-16-34(17-19-35)15-8-10-24-25-9-6-7-11-27(25)38-28-14-13-23(22-26(24)28)30(31,32)33;/h6-7,9-11,13-14,22H,2-5,8,12,15-21H2,1H3;1H/b24-10+;.
What are the key properties of 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride?
2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate;hydrochloride has a molecular weight of 583.16 g/mol, XLogP of 7.54, 11 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 heptanoate;hydrochloride is sourced from PubChem (CID 54601303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).