2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol

C23H28F3N3OS — CID 19687

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IUPAC2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2
InChIKeyLOHNHQLZFYCAEQ-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.70
Rot. Bonds6

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

2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 19687) has the molecular formula C23H28F3N3OS and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol
PubChem CID19687
Molecular FormulaC23H28F3N3OS
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2
InChIKeyLOHNHQLZFYCAEQ-UHFFFAOYSA-N
XLogP4.70
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Trifluoperazine
CID 5566
Fluphenazine
CID 3372
Triflupromazine
CID 5568
Trifluoperazine Hydrochloride
CID 66064
Fluphenazine Hydrochloride
CID 67356
10H-Phenothiazine-10-propanamine, N,N-dimethyl-2-(trifluoromethyl)-, monohydrochloride
CID 66069
Fluoracizine
CID 161562
Ftorpropazine
CID 219081
Ftormetazine
CID 969494
Trifluomeprazine
CID 72136
Fluoperazine
CID 2913535
1-Propanone, 3-(diethylamino)-1-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)-, hydrochloride (1:1)
CID 161561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol (CID 19687) is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is LOHNHQLZFYCAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2.
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 451.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 19687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).