2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate

C26H33F3N4O2 — CID 142223979

IUPAC2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate
SMILESCCC(=O)OCCN1CCN(CCCCN2c3ccccc3Nc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H33F3N4O2/c1-2-25(34)35-18-17-32-15-13-31(14-16-32)11-5-6-12-33-23-8-4-3-7-21(23)30-22-10-9-20(19-24(22)33)26(27,28)29/h3-4,7-10,19,30H,2,5-6,11-18H2,1H3
InChIKeyTXBKWBFIGCZDEI-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.25
Rot. Bonds9

About 2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate

2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate (PubChem CID 142223979) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate.

Molecular Properties

Compound Name2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate
PubChem CID142223979
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate
SMILESCCC(=O)OCCN1CCN(CCCCN2c3ccccc3Nc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H33F3N4O2/c1-2-25(34)35-18-17-32-15-13-31(14-16-32)11-5-6-12-33-23-8-4-3-7-21(23)30-22-10-9-20(19-24(22)33)26(27,28)29/h3-4,7-10,19,30H,2,5-6,11-18H2,1H3
InChIKeyTXBKWBFIGCZDEI-UHFFFAOYSA-N
XLogP5.25
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
CID 54039307
2-[4-methyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl hexadecanoate
CID 21440917
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6737214
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate
CID 87893630
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
1-[4-heptyl-1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
CID 70634215
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829
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 2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate?
The IUPAC name of 2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate (CID 142223979) is 2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate.
What is the SMILES notation for 2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate?
The canonical SMILES for 2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate is CCC(=O)OCCN1CCN(CCCCN2c3ccccc3Nc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate?
The InChIKey is TXBKWBFIGCZDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-2-25(34)35-18-17-32-15-13-31(14-16-32)11-5-6-12-33-23-8-4-3-7-21(23)30-22-10-9-20(19-24(22)33)26(27,28)29/h3-4,7-10,19,30H,2,5-6,11-18H2,1H3.
What are the key properties of 2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate?
2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate has a molecular weight of 490.57 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate is sourced from PubChem (CID 142223979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).