2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid

C24H28F3N3O3S — CID 139567033

IUPAC2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C24H28F3N3O3S/c25-24(26,27)18-6-7-22-20(16-18)30(19-4-1-2-5-21(19)34-22)9-3-8-28-10-12-29(13-11-28)14-15-33-17-23(31)32/h1-2,4-7,16H,3,8-15,17H2,(H,31,32)
InChIKeyCZQNQXTZQSISLL-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.42
Rot. Bonds9

About 2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid

2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid (PubChem CID 139567033) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
PubChem CID139567033
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C24H28F3N3O3S/c25-24(26,27)18-6-7-22-20(16-18)30(19-4-1-2-5-21(19)34-22)9-3-8-28-10-12-29(13-11-28)14-15-33-17-23(31)32/h1-2,4-7,16H,3,8-15,17H2,(H,31,32)
InChIKeyCZQNQXTZQSISLL-UHFFFAOYSA-N
XLogP4.42
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 154273971
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54603272
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6737214
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]oxane-2-carboxylic acid
CID 71316895
bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine
CID 10175468

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid (CID 139567033) is 2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid is O=C(O)COCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid?
The InChIKey is CZQNQXTZQSISLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c25-24(26,27)18-6-7-22-20(16-18)30(19-4-1-2-5-21(19)34-22)9-3-8-28-10-12-29(13-11-28)14-15-33-17-23(31)32/h1-2,4-7,16H,3,8-15,17H2,(H,31,32).
What are the key properties of 2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid?
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid has a molecular weight of 495.57 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 139567033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).