2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride

C23H21Cl2F3N2O3S — CID 157197948

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride
SMILESCOc1cccc(C=C2SC(N3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)=NC2=O)c1.Cl
InChIInChI=1S/C23H20ClF3N2O3S.ClH/c1-32-16-4-2-3-14(11-16)12-19-20(30)28-21(33-19)29-9-7-22(31,8-10-29)15-5-6-18(24)17(13-15)23(25,26)27;/h2-6,11-13,31H,7-10H2,1H3;1H
InChIKeyAQLUEQWWUGYTQR-UHFFFAOYSA-N
MW533.40 g/mol
LogP5.74
Rot. Bonds3

About 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride (PubChem CID 157197948) has the molecular formula C23H21Cl2F3N2O3S and a molecular weight of 533.40 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride
PubChem CID157197948
Molecular FormulaC23H21Cl2F3N2O3S
Molecular Weight533.40 g/mol
Exact Mass532.06
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride
SMILESCOc1cccc(C=C2SC(N3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)=NC2=O)c1.Cl
InChIInChI=1S/C23H20ClF3N2O3S.ClH/c1-32-16-4-2-3-14(11-16)12-19-20(30)28-21(33-19)29-9-7-22(31,8-10-29)15-5-6-18(24)17(13-15)23(25,26)27;/h2-6,11-13,31H,7-10H2,1H3;1H
InChIKeyAQLUEQWWUGYTQR-UHFFFAOYSA-N
XLogP5.74
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.40
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride (CID 157197948) is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride is COc1cccc(C=C2SC(N3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)=NC2=O)c1.Cl.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride?
The InChIKey is AQLUEQWWUGYTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O3S.ClH/c1-32-16-4-2-3-14(11-16)12-19-20(30)28-21(33-19)29-9-7-22(31,8-10-29)15-5-6-18(24)17(13-15)23(25,26)27;/h2-6,11-13,31H,7-10H2,1H3;1H.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride?
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride has a molecular weight of 533.40 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride is sourced from PubChem (CID 157197948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).