(3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C23H26ClF3N2O3S — CID 45264546

IUPAC(3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C1
InChIInChI=1S/C23H25F3N2O3S.ClH/c24-23(25,26)17-7-8-21-19(14-17)28(18-5-1-2-6-20(18)32-21)11-13-31-12-10-27-9-3-4-16(15-27)22(29)30;/h1-2,5-8,14,16H,3-4,9-13,15H2,(H,29,30);1H/t16-;/m1./s1
InChIKeyCEKFZEJQDDOOSG-PKLMIRHRSA-N
MW502.99 g/mol
LogP5.54
Rot. Bonds7

About (3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45264546) has the molecular formula C23H26ClF3N2O3S and a molecular weight of 502.99 g/mol. Its IUPAC name is (3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45264546
Molecular FormulaC23H26ClF3N2O3S
Molecular Weight502.99 g/mol
Exact Mass502.13
IUPAC Name(3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C1
InChIInChI=1S/C23H25F3N2O3S.ClH/c24-23(25,26)17-7-8-21-19(14-17)28(18-5-1-2-6-20(18)32-21)11-13-31-12-10-27-9-3-4-16(15-27)22(29)30;/h1-2,5-8,14,16H,3-4,9-13,15H2,(H,29,30);1H/t16-;/m1./s1
InChIKeyCEKFZEJQDDOOSG-PKLMIRHRSA-N
XLogP5.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.99
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45264546) is (3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C1.
What is the InChIKey of (3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is CEKFZEJQDDOOSG-PKLMIRHRSA-N. The full InChI is InChI=1S/C23H25F3N2O3S.ClH/c24-23(25,26)17-7-8-21-19(14-17)28(18-5-1-2-6-20(18)32-21)11-13-31-12-10-27-9-3-4-16(15-27)22(29)30;/h1-2,5-8,14,16H,3-4,9-13,15H2,(H,29,30);1H/t16-;/m1./s1.
What are the key properties of (3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 502.99 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2-[2-(trifluoromethyl)phenothiazin-10-yl]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).