2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol

C31H44F3N5O3S — CID 76971724

IUPAC2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCCOc2ccc3c(c2)Sc2ccc(C(F)(F)F)cc2N3CCCN2CCN(CCO)CC2)CC1
InChIInChI=1S/C31H44F3N5O3S/c32-31(33,34)25-3-6-29-28(23-25)39(9-1-7-35-10-14-37(15-11-35)18-20-40)27-5-4-26(24-30(27)43-29)42-22-2-8-36-12-16-38(17-13-36)19-21-41/h3-6,23-24,40-41H,1-2,7-22H2
InChIKeyORHONZHVVZBXIT-UHFFFAOYSA-N
MW623.79 g/mol
LogP3.69
Rot. Bonds13

About 2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol

2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol (PubChem CID 76971724) has the molecular formula C31H44F3N5O3S and a molecular weight of 623.79 g/mol. Its IUPAC name is 2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
PubChem CID76971724
Molecular FormulaC31H44F3N5O3S
Molecular Weight623.79 g/mol
Exact Mass623.31
IUPAC Name2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCCOc2ccc3c(c2)Sc2ccc(C(F)(F)F)cc2N3CCCN2CCN(CCO)CC2)CC1
InChIInChI=1S/C31H44F3N5O3S/c32-31(33,34)25-3-6-29-28(23-25)39(9-1-7-35-10-14-37(15-11-35)18-20-40)27-5-4-26(24-30(27)43-29)42-22-2-8-36-12-16-38(17-13-36)19-21-41/h3-6,23-24,40-41H,1-2,7-22H2
InChIKeyORHONZHVVZBXIT-UHFFFAOYSA-N
XLogP3.69
TPSA65.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.79
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol (CID 76971724) is 2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol is OCCN1CCN(CCCOc2ccc3c(c2)Sc2ccc(C(F)(F)F)cc2N3CCCN2CCN(CCO)CC2)CC1.
What is the InChIKey of 2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol?
The InChIKey is ORHONZHVVZBXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F3N5O3S/c32-31(33,34)25-3-6-29-28(23-25)39(9-1-7-35-10-14-37(15-11-35)18-20-40)27-5-4-26(24-30(27)43-29)42-22-2-8-36-12-16-38(17-13-36)19-21-41/h3-6,23-24,40-41H,1-2,7-22H2.
What are the key properties of 2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol?
2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol has a molecular weight of 623.79 g/mol, XLogP of 3.69, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 76971724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).