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

C26H34F3N3O3S — CID 54605270

IUPAC2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
SMILESOCCOCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H34F3N3O3S/c27-26(28,29)21-6-7-25-23(20-21)32(22-4-1-2-5-24(22)36-25)9-3-8-30-10-12-31(13-11-30)14-16-34-18-19-35-17-15-33/h1-2,4-7,20,33H,3,8-19H2
InChIKeyUERCNOZDQKXMKT-UHFFFAOYSA-N
MW525.64 g/mol
LogP4.34
Rot. Bonds12

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

2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol (PubChem CID 54605270) has the molecular formula C26H34F3N3O3S and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
PubChem CID54605270
Molecular FormulaC26H34F3N3O3S
Molecular Weight525.64 g/mol
Exact Mass525.23
IUPAC Name2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
SMILESOCCOCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H34F3N3O3S/c27-26(28,29)21-6-7-25-23(20-21)32(22-4-1-2-5-24(22)36-25)9-3-8-30-10-12-31(13-11-30)14-16-34-18-19-35-17-15-33/h1-2,4-7,20,33H,3,8-19H2
InChIKeyUERCNOZDQKXMKT-UHFFFAOYSA-N
XLogP4.34
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol (CID 54605270) is 2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol is OCCOCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol?
The InChIKey is UERCNOZDQKXMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O3S/c27-26(28,29)21-6-7-25-23(20-21)32(22-4-1-2-5-24(22)36-25)9-3-8-30-10-12-31(13-11-30)14-16-34-18-19-35-17-15-33/h1-2,4-7,20,33H,3,8-19H2.
What are the key properties of 2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol?
2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol has a molecular weight of 525.64 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 54605270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).