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

C24H30Cl2F3N3O2S — CID 17965

IUPAC2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl acetate;dihydrochloride
SMILESCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl
InChIInChI=1S/C24H28F3N3O2S.2ClH/c1-18(31)32-16-15-29-13-11-28(12-14-29)9-4-10-30-20-5-2-3-6-22(20)33-23-8-7-19(17-21(23)30)24(25,26)27;;/h2-3,5-8,17H,4,9-16H2,1H3;2*1H
InChIKeyCIMQMKORBAJNEC-UHFFFAOYSA-N
MW552.49 g/mol
LogP5.72
Rot. Bonds7

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

2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl acetate;dihydrochloride (PubChem CID 17965) has the molecular formula C24H30Cl2F3N3O2S and a molecular weight of 552.49 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl acetate;dihydrochloride.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl acetate;dihydrochloride
PubChem CID17965
Molecular FormulaC24H30Cl2F3N3O2S
Molecular Weight552.49 g/mol
Exact Mass551.14
IUPAC Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl acetate;dihydrochloride
SMILESCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl
InChIInChI=1S/C24H28F3N3O2S.2ClH/c1-18(31)32-16-15-29-13-11-28(12-14-29)9-4-10-30-20-5-2-3-6-22(20)33-23-8-7-19(17-21(23)30)24(25,26)27;;/h2-3,5-8,17H,4,9-16H2,1H3;2*1H
InChIKeyCIMQMKORBAJNEC-UHFFFAOYSA-N
XLogP5.72
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Trifluoperazine
CID 5566
Fluphenazine
CID 3372
Fluphenazine Decanoate
CID 3388
Trifluoperazine Hydrochloride
CID 66064
Fluphenazine Hydrochloride
CID 67356
Fluphenazine Enanthate
CID 3389
Ftorpropazine
CID 219081
Ftormetazine
CID 969494
Hexahydro-4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1H-1,4-diazepine-1-ethanol
CID 19687
Prolixin
CID 6602611
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]piperazin-1-yl]ethyl acetate;dihydrochloride?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl acetate;dihydrochloride (CID 17965) is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl acetate;dihydrochloride.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl acetate;dihydrochloride?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl acetate;dihydrochloride is CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl acetate;dihydrochloride?
The InChIKey is CIMQMKORBAJNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2S.2ClH/c1-18(31)32-16-15-29-13-11-28(12-14-29)9-4-10-30-20-5-2-3-6-22(20)33-23-8-7-19(17-21(23)30)24(25,26)27;;/h2-3,5-8,17H,4,9-16H2,1H3;2*1H.
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl acetate;dihydrochloride?
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl acetate;dihydrochloride has a molecular weight of 552.49 g/mol, XLogP of 5.72, 7 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 acetate;dihydrochloride is sourced from PubChem (CID 17965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).