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

C40H59F3N2O3S — CID 21440917

IUPAC2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCOC1(C)CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C40H59F3N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-38(46)47-30-31-48-39(2)24-28-44(29-25-39)26-18-27-45-34-19-16-17-20-36(34)49-37-23-22-33(32-35(37)45)40(41,42)43/h16-17,19-20,22-23,32H,3-15,18,21,24-31H2,1-2H3
InChIKeyBQFSELNFVSAMLJ-UHFFFAOYSA-N
MW704.98 g/mol
LogP11.59
Rot. Bonds22

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

2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate (PubChem CID 21440917) has the molecular formula C40H59F3N2O3S and a molecular weight of 704.98 g/mol. Its IUPAC name is 2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate.

Molecular Properties

Compound Name2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate
PubChem CID21440917
Molecular FormulaC40H59F3N2O3S
Molecular Weight704.98 g/mol
Exact Mass704.42
IUPAC Name2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCOC1(C)CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C40H59F3N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-38(46)47-30-31-48-39(2)24-28-44(29-25-39)26-18-27-45-34-19-16-17-20-36(34)49-37-23-22-33(32-35(37)45)40(41,42)43/h16-17,19-20,22-23,32H,3-15,18,21,24-31H2,1-2H3
InChIKeyBQFSELNFVSAMLJ-UHFFFAOYSA-N
XLogP11.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.98
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate with MolForge

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Related Compounds

[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate
CID 12769510
2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
CID 54039307
1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
CID 70634215
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
(Z)-octadec-9-enoic acid;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
CID 70357908
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate
CID 154418587
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-[3-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 24841513
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate?
The IUPAC name of 2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate (CID 21440917) is 2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate.
What is the SMILES notation for 2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate?
The canonical SMILES for 2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCOC1(C)CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate?
The InChIKey is BQFSELNFVSAMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59F3N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-38(46)47-30-31-48-39(2)24-28-44(29-25-39)26-18-27-45-34-19-16-17-20-36(34)49-37-23-22-33(32-35(37)45)40(41,42)43/h16-17,19-20,22-23,32H,3-15,18,21,24-31H2,1-2H3.
What are the key properties of 2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate?
2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate has a molecular weight of 704.98 g/mol, XLogP of 11.59, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate is sourced from PubChem (CID 21440917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).