2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate

C32H33Cl3F3N3O3S — CID 87893630

IUPAC2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate
SMILESCC(COc1cc(Cl)c(Cl)c(Cl)c1)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C32H33Cl3F3N3O3S/c1-21(20-44-23-18-24(33)30(35)25(34)19-23)31(42)43-16-15-40-13-11-39(12-14-40)9-4-10-41-26-5-2-3-6-28(26)45-29-8-7-22(17-27(29)41)32(36,37)38/h2-3,5-8,17-19,21H,4,9-16,20H2,1H3
InChIKeyJUDUHINEGWJKFF-UHFFFAOYSA-N
MW703.05 g/mol
LogP8.53
Rot. Bonds11

About 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate

2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate (PubChem CID 87893630) has the molecular formula C32H33Cl3F3N3O3S and a molecular weight of 703.05 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate
PubChem CID87893630
Molecular FormulaC32H33Cl3F3N3O3S
Molecular Weight703.05 g/mol
Exact Mass701.13
IUPAC Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate
SMILESCC(COc1cc(Cl)c(Cl)c(Cl)c1)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C32H33Cl3F3N3O3S/c1-21(20-44-23-18-24(33)30(35)25(34)19-23)31(42)43-16-15-40-13-11-39(12-14-40)9-4-10-41-26-5-2-3-6-28(26)45-29-8-7-22(17-27(29)41)32(36,37)38/h2-3,5-8,17-19,21H,4,9-16,20H2,1H3
InChIKeyJUDUHINEGWJKFF-UHFFFAOYSA-N
XLogP8.53
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.05
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6737214
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
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
O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate
CID 87893307
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 142332204
O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate
CID 87893296

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate (CID 87893630) is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate is CC(COc1cc(Cl)c(Cl)c(Cl)c1)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate?
The InChIKey is JUDUHINEGWJKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl3F3N3O3S/c1-21(20-44-23-18-24(33)30(35)25(34)19-23)31(42)43-16-15-40-13-11-39(12-14-40)9-4-10-41-26-5-2-3-6-28(26)45-29-8-7-22(17-27(29)41)32(36,37)38/h2-3,5-8,17-19,21H,4,9-16,20H2,1H3.
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate?
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate has a molecular weight of 703.05 g/mol, XLogP of 8.53, 11 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 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate is sourced from PubChem (CID 87893630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).