10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride

C25H31ClF3N3OS — CID 54603272

IUPAC10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
SMILESC=CCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIInChI=1S/C25H30F3N3OS.ClH/c1-2-17-32-18-16-30-14-12-29(13-15-30)10-5-11-31-21-6-3-4-7-23(21)33-24-9-8-20(19-22(24)31)25(26,27)28;/h2-4,6-9,19H,1,5,10-18H2;1H
InChIKeyGTYWDSPFAMKSMH-UHFFFAOYSA-N
MW514.06 g/mol
LogP5.94
Rot. Bonds9

About 10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride

10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride (PubChem CID 54603272) has the molecular formula C25H31ClF3N3OS and a molecular weight of 514.06 g/mol. Its IUPAC name is 10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride.

Molecular Properties

Compound Name10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
PubChem CID54603272
Molecular FormulaC25H31ClF3N3OS
Molecular Weight514.06 g/mol
Exact Mass513.18
IUPAC Name10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
SMILESC=CCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIInChI=1S/C25H30F3N3OS.ClH/c1-2-17-32-18-16-30-14-12-29(13-15-30)10-5-11-31-21-6-3-4-7-23(21)33-24-9-8-20(19-22(24)31)25(26,27)28;/h2-4,6-9,19H,1,5,10-18H2;1H
InChIKeyGTYWDSPFAMKSMH-UHFFFAOYSA-N
XLogP5.94
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.06
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
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CID 21333443
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 154273971
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829
N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 25010340
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6737214
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
10-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)phenothiazine
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Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride?
The IUPAC name of 10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride (CID 54603272) is 10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride.
What is the SMILES notation for 10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride?
The canonical SMILES for 10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride is C=CCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.
What is the InChIKey of 10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride?
The InChIKey is GTYWDSPFAMKSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3OS.ClH/c1-2-17-32-18-16-30-14-12-29(13-15-30)10-5-11-31-21-6-3-4-7-23(21)33-24-9-8-20(19-22(24)31)25(26,27)28;/h2-4,6-9,19H,1,5,10-18H2;1H.
What are the key properties of 10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride?
10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride has a molecular weight of 514.06 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride is sourced from PubChem (CID 54603272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).