3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride

C20H23ClF3N3S — CID 175817770

IUPAC3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride
SMILESCl.FC(F)(F)c1cc2c(cc1CCCN1CCNCC1)Sc1ccccc1N2
InChIInChI=1S/C20H22F3N3S.ClH/c21-20(22,23)15-13-17-19(27-18-6-2-1-5-16(18)25-17)12-14(15)4-3-9-26-10-7-24-8-11-26;/h1-2,5-6,12-13,24-25H,3-4,7-11H2;1H
InChIKeyOAGNIIUBEPYMPC-UHFFFAOYSA-N
MW429.94 g/mol
LogP5.17
Rot. Bonds4

About 3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride

3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride (PubChem CID 175817770) has the molecular formula C20H23ClF3N3S and a molecular weight of 429.94 g/mol. Its IUPAC name is 3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride.

Molecular Properties

Compound Name3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride
PubChem CID175817770
Molecular FormulaC20H23ClF3N3S
Molecular Weight429.94 g/mol
Exact Mass429.13
IUPAC Name3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride
SMILESCl.FC(F)(F)c1cc2c(cc1CCCN1CCNCC1)Sc1ccccc1N2
InChIInChI=1S/C20H22F3N3S.ClH/c21-20(22,23)15-13-17-19(27-18-6-2-1-5-16(18)25-17)12-14(15)4-3-9-26-10-7-24-8-11-26;/h1-2,5-6,12-13,24-25H,3-4,7-11H2;1H
InChIKeyOAGNIIUBEPYMPC-UHFFFAOYSA-N
XLogP5.17
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.94
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride?
The IUPAC name of 3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride (CID 175817770) is 3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride.
What is the SMILES notation for 3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride?
The canonical SMILES for 3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride is Cl.FC(F)(F)c1cc2c(cc1CCCN1CCNCC1)Sc1ccccc1N2.
What is the InChIKey of 3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride?
The InChIKey is OAGNIIUBEPYMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3S.ClH/c21-20(22,23)15-13-17-19(27-18-6-2-1-5-16(18)25-17)12-14(15)4-3-9-26-10-7-24-8-11-26;/h1-2,5-6,12-13,24-25H,3-4,7-11H2;1H.
What are the key properties of 3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride?
3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride has a molecular weight of 429.94 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)-10H-phenothiazine;hydrochloride is sourced from PubChem (CID 175817770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).