2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride

C23H29ClF3N3OS — CID 54610478

IUPAC2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride
SMILESCl.OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H28F3N3OS.ClH/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30;/h1-2,5-8,17,30H,3-4,9-16H2;1H
InChIKeyJQOGQVPDLQTZQC-UHFFFAOYSA-N
MW488.02 g/mol
LogP5.12
Rot. Bonds6

About 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride

2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride (PubChem CID 54610478) has the molecular formula C23H29ClF3N3OS and a molecular weight of 488.02 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride
PubChem CID54610478
Molecular FormulaC23H29ClF3N3OS
Molecular Weight488.02 g/mol
Exact Mass487.17
IUPAC Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride
SMILESCl.OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H28F3N3OS.ClH/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30;/h1-2,5-8,17,30H,3-4,9-16H2;1H
InChIKeyJQOGQVPDLQTZQC-UHFFFAOYSA-N
XLogP5.12
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.02
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride (CID 54610478) is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride is Cl.OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride?
The InChIKey is JQOGQVPDLQTZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3OS.ClH/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30;/h1-2,5-8,17,30H,3-4,9-16H2;1H.
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride?
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride has a molecular weight of 488.02 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 54610478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).