2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride

C26H34ClF3N4O2S — CID 44577297

IUPAC2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride
SMILESCl.NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H33F3N4O2S.ClH/c27-26(28,29)20-8-9-24-22(19-20)33(21-5-1-2-6-23(21)36-24)12-4-11-31-13-15-32(16-14-31)17-18-35-25(34)7-3-10-30;/h1-2,5-6,8-9,19H,3-4,7,10-18,30H2;1H
InChIKeyGBCIIKWVIKLXGH-UHFFFAOYSA-N
MW559.10 g/mol
LogP5.02
Rot. Bonds10

About 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride

2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride (PubChem CID 44577297) has the molecular formula C26H34ClF3N4O2S and a molecular weight of 559.10 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride
PubChem CID44577297
Molecular FormulaC26H34ClF3N4O2S
Molecular Weight559.10 g/mol
Exact Mass558.20
IUPAC Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride
SMILESCl.NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H33F3N4O2S.ClH/c27-26(28,29)20-8-9-24-22(19-20)33(21-5-1-2-6-23(21)36-24)12-4-11-31-13-15-32(16-14-31)17-18-35-25(34)7-3-10-30;/h1-2,5-6,8-9,19H,3-4,7,10-18,30H2;1H
InChIKeyGBCIIKWVIKLXGH-UHFFFAOYSA-N
XLogP5.02
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.10
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride (CID 44577297) is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride is Cl.NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride?
The InChIKey is GBCIIKWVIKLXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2S.ClH/c27-26(28,29)20-8-9-24-22(19-20)33(21-5-1-2-6-23(21)36-24)12-4-11-31-13-15-32(16-14-31)17-18-35-25(34)7-3-10-30;/h1-2,5-6,8-9,19H,3-4,7,10-18,30H2;1H.
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride?
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride has a molecular weight of 559.10 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride is sourced from PubChem (CID 44577297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).