2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C34H37F6N5O2S — CID 6737214

IUPAC2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESO=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C34H37F6N5O2S/c35-33(36,37)25-6-9-27(10-7-25)43-18-20-44(21-19-43)32(46)47-23-22-42-16-14-41(15-17-42)12-3-13-45-28-4-1-2-5-30(28)48-31-11-8-26(24-29(31)45)34(38,39)40/h1-2,4-11,24H,3,12-23H2
InChIKeyJAGMXEOESVRYRN-UHFFFAOYSA-N
MW693.76 g/mol
LogP7.29
Rot. Bonds8

About 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 6737214) has the molecular formula C34H37F6N5O2S and a molecular weight of 693.76 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID6737214
Molecular FormulaC34H37F6N5O2S
Molecular Weight693.76 g/mol
Exact Mass693.26
IUPAC Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESO=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C34H37F6N5O2S/c35-33(36,37)25-6-9-27(10-7-25)43-18-20-44(21-19-43)32(46)47-23-22-42-16-14-41(15-17-42)12-3-13-45-28-4-1-2-5-30(28)48-31-11-8-26(24-29(31)45)34(38,39)40/h1-2,4-11,24H,3,12-23H2
InChIKeyJAGMXEOESVRYRN-UHFFFAOYSA-N
XLogP7.29
TPSA42.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.76
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54603272
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]oxane-2-carboxylic acid
CID 71316895
10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 154273971
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
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
2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177451

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 6737214) is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is O=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is JAGMXEOESVRYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F6N5O2S/c35-33(36,37)25-6-9-27(10-7-25)43-18-20-44(21-19-43)32(46)47-23-22-42-16-14-41(15-17-42)12-3-13-45-28-4-1-2-5-30(28)48-31-11-8-26(24-29(31)45)34(38,39)40/h1-2,4-11,24H,3,12-23H2.
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 693.76 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 6737214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).