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

C29H38F3N3O2S — CID 3389

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IUPAC2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate
SMILESCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
InChIKeyLRWSFOSWNAQHHW-UHFFFAOYSA-N
MW549.70 g/mol
LogP6.83
Rot. Bonds12

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

2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate (PubChem CID 3389) has the molecular formula C29H38F3N3O2S and a molecular weight of 549.70 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate
PubChem CID3389
Molecular FormulaC29H38F3N3O2S
Molecular Weight549.70 g/mol
Exact Mass549.26
IUPAC Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate
SMILESCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
InChIKeyLRWSFOSWNAQHHW-UHFFFAOYSA-N
XLogP6.83
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Fluphenazine Decanoate
CID 3388
Ftorpropazine
CID 219081
1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-, acetate
CID 17966
Acetic acid, dihydrochloride
CID 24184148
(3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264546
4-[1-[4-[2-(Trifluoromethyl)phenothiazin-10-yl]butyl]piperidin-4-yl]morpholine
CID 135264627
2-[2-[4-[3-[2-(Trifluoromethyl)-10H-phenothiazine-10-yl]propyl]piperazino]ethoxy]ethanol
CID 15774
Decanoic acid, 2-((1-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-4-piperidinyl)oxy)ethyl ester
CID 218106
Fluphenazine Maleate
CID 5282479
10-[3-[1-(2-Hydroxyethoxyethyl)-4-piperazinyl]propyl]-2-trifluoromethylphenothiazine dihydrochloride
CID 24186696
Phenothiazine, disuccinate
CID 5351168
2-[4-[3-[2-(Trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-aminobutanoate;hydrochloride
CID 44577297

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate (CID 3389) is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate is CCCCCCC(=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 heptanoate?
The InChIKey is LRWSFOSWNAQHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3.
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate?
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate has a molecular weight of 549.70 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 6 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 heptanoate is sourced from PubChem (CID 3389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).