2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate

C26H31F3N2O3S — CID 54039307

IUPAC2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
SMILESCCC(=O)OCCOC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H31F3N2O3S/c1-2-25(32)34-17-16-33-20-10-14-30(15-11-20)12-5-13-31-21-6-3-4-7-23(21)35-24-9-8-19(18-22(24)31)26(27,28)29/h3-4,6-9,18,20H,2,5,10-17H2,1H3
InChIKeyLLFBVESUNPNNTA-UHFFFAOYSA-N
MW508.61 g/mol
LogP6.13
Rot. Bonds9

About 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate

2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate (PubChem CID 54039307) has the molecular formula C26H31F3N2O3S and a molecular weight of 508.61 g/mol. Its IUPAC name is 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate.

Molecular Properties

Compound Name2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
PubChem CID54039307
Molecular FormulaC26H31F3N2O3S
Molecular Weight508.61 g/mol
Exact Mass508.20
IUPAC Name2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
SMILESCCC(=O)OCCOC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H31F3N2O3S/c1-2-25(32)34-17-16-33-20-10-14-30(15-11-20)12-5-13-31-21-6-3-4-7-23(21)35-24-9-8-19(18-22(24)31)26(27,28)29/h3-4,6-9,18,20H,2,5,10-17H2,1H3
InChIKeyLLFBVESUNPNNTA-UHFFFAOYSA-N
XLogP6.13
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 56.13
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

heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate
CID 154418587
[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate
CID 12769510
2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate
CID 21440917
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate
CID 142223979
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
CID 70634215

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate?
The IUPAC name of 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate (CID 54039307) is 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate.
What is the SMILES notation for 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate?
The canonical SMILES for 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate is CCC(=O)OCCOC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate?
The InChIKey is LLFBVESUNPNNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O3S/c1-2-25(32)34-17-16-33-20-10-14-30(15-11-20)12-5-13-31-21-6-3-4-7-23(21)35-24-9-8-19(18-22(24)31)26(27,28)29/h3-4,6-9,18,20H,2,5,10-17H2,1H3.
What are the key properties of 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate?
2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate has a molecular weight of 508.61 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate is sourced from PubChem (CID 54039307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).