4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C23H17F4N3O3S — CID 59804173

IUPAC4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCCC(O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C23H17F4N3O3S/c24-17-9-13(10-20-21(32)29-22(34-20)30-7-1-2-15(31)12-30)3-6-19(17)33-18-5-4-14(11-28)8-16(18)23(25,26)27/h3-6,8-10,15,31H,1-2,7,12H2/b20-10-
InChIKeyWDHVKQGABKWCJZ-JMIUGGIZSA-N
MW491.47 g/mol
LogP4.94
Rot. Bonds3

About 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804173) has the molecular formula C23H17F4N3O3S and a molecular weight of 491.47 g/mol. Its IUPAC name is 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID59804173
Molecular FormulaC23H17F4N3O3S
Molecular Weight491.47 g/mol
Exact Mass491.09
IUPAC Name4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCCC(O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C23H17F4N3O3S/c24-17-9-13(10-20-21(32)29-22(34-20)30-7-1-2-15(31)12-30)3-6-19(17)33-18-5-4-14(11-28)8-16(18)23(25,26)27/h3-6,8-10,15,31H,1-2,7,12H2/b20-10-
InChIKeyWDHVKQGABKWCJZ-JMIUGGIZSA-N
XLogP4.94
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804173) is 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCCC(O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is WDHVKQGABKWCJZ-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H17F4N3O3S/c24-17-9-13(10-20-21(32)29-22(34-20)30-7-1-2-15(31)12-30)3-6-19(17)33-18-5-4-14(11-28)8-16(18)23(25,26)27/h3-6,8-10,15,31H,1-2,7,12H2/b20-10-.
What are the key properties of 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 491.47 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).