[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate

C36H51F3N2O2S — CID 12769510

IUPAC[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C1
InChIInChI=1S/C36H51F3N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-35(42)43-30-23-26-40(28-30)24-17-25-41-31-18-15-16-19-33(31)44-34-22-21-29(27-32(34)41)36(37,38)39/h15-16,18-19,21-22,27,30H,2-14,17,20,23-26,28H2,1H3
InChIKeyJACMZKOMZNQPLX-UHFFFAOYSA-N
MW632.88 g/mol
LogP10.80
Rot. Bonds19

About [1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate

[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate (PubChem CID 12769510) has the molecular formula C36H51F3N2O2S and a molecular weight of 632.88 g/mol. Its IUPAC name is [1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate.

Molecular Properties

Compound Name[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate
PubChem CID12769510
Molecular FormulaC36H51F3N2O2S
Molecular Weight632.88 g/mol
Exact Mass632.36
IUPAC Name[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C1
InChIInChI=1S/C36H51F3N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-35(42)43-30-23-26-40(28-30)24-17-25-41-31-18-15-16-19-33(31)44-34-22-21-29(27-32(34)41)36(37,38)39/h15-16,18-19,21-22,27,30H,2-14,17,20,23-26,28H2,1H3
InChIKeyJACMZKOMZNQPLX-UHFFFAOYSA-N
XLogP10.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate
CID 21440917
2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
CID 54039307
heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate
CID 154418587
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
1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
CID 70634215
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid
CID 68627838
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide
CID 143928781

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate?
The IUPAC name of [1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate (CID 12769510) is [1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate.
What is the SMILES notation for [1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate?
The canonical SMILES for [1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C1.
What is the InChIKey of [1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate?
The InChIKey is JACMZKOMZNQPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51F3N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-35(42)43-30-23-26-40(28-30)24-17-25-41-31-18-15-16-19-33(31)44-34-22-21-29(27-32(34)41)36(37,38)39/h15-16,18-19,21-22,27,30H,2-14,17,20,23-26,28H2,1H3.
What are the key properties of [1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate?
[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate has a molecular weight of 632.88 g/mol, XLogP of 10.80, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate is sourced from PubChem (CID 12769510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).