2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one

C26H20ClF3N2O2S — CID 69016144

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)SC1=Cc1cccc2ccccc12
InChIInChI=1S/C26H20ClF3N2O2S/c27-21-9-8-18(15-20(21)26(28,29)30)25(34)10-12-32(13-11-25)24-31-23(33)22(35-24)14-17-6-3-5-16-4-1-2-7-19(16)17/h1-9,14-15,34H,10-13H2
InChIKeyJXLLTZFVTCDAMV-UHFFFAOYSA-N
MW516.97 g/mol
LogP6.47
Rot. Bonds2

About 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one (PubChem CID 69016144) has the molecular formula C26H20ClF3N2O2S and a molecular weight of 516.97 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one
PubChem CID69016144
Molecular FormulaC26H20ClF3N2O2S
Molecular Weight516.97 g/mol
Exact Mass516.09
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)SC1=Cc1cccc2ccccc12
InChIInChI=1S/C26H20ClF3N2O2S/c27-21-9-8-18(15-20(21)26(28,29)30)25(34)10-12-32(13-11-25)24-31-23(33)22(35-24)14-17-6-3-5-16-4-1-2-7-19(16)17/h1-9,14-15,34H,10-13H2
InChIKeyJXLLTZFVTCDAMV-UHFFFAOYSA-N
XLogP6.47
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.97
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one (CID 69016144) is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one is O=C1N=C(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)SC1=Cc1cccc2ccccc12.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one?
The InChIKey is JXLLTZFVTCDAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N2O2S/c27-21-9-8-18(15-20(21)26(28,29)30)25(34)10-12-32(13-11-25)24-31-23(33)22(35-24)14-17-6-3-5-16-4-1-2-7-19(16)17/h1-9,14-15,34H,10-13H2.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one?
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one has a molecular weight of 516.97 g/mol, XLogP of 6.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one is sourced from PubChem (CID 69016144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).