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

C33H45F3N2O3S — CID 70634215

IUPAC1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
SMILESCCCCCCCC1(OC(C)OC(=O)CC)CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C33H45F3N2O3S/c1-4-6-7-8-11-17-32(41-25(3)40-31(39)5-2)18-22-37(23-19-32)20-12-21-38-27-13-9-10-14-29(27)42-30-16-15-26(24-28(30)38)33(34,35)36/h9-10,13-16,24-25H,4-8,11-12,17-23H2,1-3H3
InChIKeyFBHFOWSTHCLXCC-UHFFFAOYSA-N
MW606.80 g/mol
LogP9.21
Rot. Bonds14

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

1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate (PubChem CID 70634215) has the molecular formula C33H45F3N2O3S and a molecular weight of 606.80 g/mol. Its IUPAC name is 1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate.

Molecular Properties

Compound Name1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
PubChem CID70634215
Molecular FormulaC33H45F3N2O3S
Molecular Weight606.80 g/mol
Exact Mass606.31
IUPAC Name1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
SMILESCCCCCCCC1(OC(C)OC(=O)CC)CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C33H45F3N2O3S/c1-4-6-7-8-11-17-32(41-25(3)40-31(39)5-2)18-22-37(23-19-32)20-12-21-38-27-13-9-10-14-29(27)42-30-16-15-26(24-28(30)38)33(34,35)36/h9-10,13-16,24-25H,4-8,11-12,17-23H2,1-3H3
InChIKeyFBHFOWSTHCLXCC-UHFFFAOYSA-N
XLogP9.21
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

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-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
CID 54039307
[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate
CID 12769510
heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate
CID 154418587
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide
CID 143928781
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-(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 1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate?
The IUPAC name of 1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate (CID 70634215) is 1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate.
What is the SMILES notation for 1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate?
The canonical SMILES for 1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate is CCCCCCCC1(OC(C)OC(=O)CC)CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate?
The InChIKey is FBHFOWSTHCLXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3N2O3S/c1-4-6-7-8-11-17-32(41-25(3)40-31(39)5-2)18-22-37(23-19-32)20-12-21-38-27-13-9-10-14-29(27)42-30-16-15-26(24-28(30)38)33(34,35)36/h9-10,13-16,24-25H,4-8,11-12,17-23H2,1-3H3.
What are the key properties of 1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate?
1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate has a molecular weight of 606.80 g/mol, XLogP of 9.21, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate is sourced from PubChem (CID 70634215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).