5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione

C19H22F3NO3S — CID 24827765

IUPAC5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(CN2C(=O)SC(Cc3ccc(O)c(C(F)(F)F)c3)C2=O)CCCCC1
InChIInChI=1S/C19H22F3NO3S/c1-18(7-3-2-4-8-18)11-23-16(25)15(27-17(23)26)10-12-5-6-14(24)13(9-12)19(20,21)22/h5-6,9,15,24H,2-4,7-8,10-11H2,1H3
InChIKeyRHVDLINHYVUNDA-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.99
Rot. Bonds4

About 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione

5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 24827765) has the molecular formula C19H22F3NO3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID24827765
Molecular FormulaC19H22F3NO3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC Name5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(CN2C(=O)SC(Cc3ccc(O)c(C(F)(F)F)c3)C2=O)CCCCC1
InChIInChI=1S/C19H22F3NO3S/c1-18(7-3-2-4-8-18)11-23-16(25)15(27-17(23)26)10-12-5-6-14(24)13(9-12)19(20,21)22/h5-6,9,15,24H,2-4,7-8,10-11H2,1H3
InChIKeyRHVDLINHYVUNDA-UHFFFAOYSA-N
XLogP4.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione (CID 24827765) is 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione is CC1(CN2C(=O)SC(Cc3ccc(O)c(C(F)(F)F)c3)C2=O)CCCCC1.
What is the InChIKey of 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RHVDLINHYVUNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3S/c1-18(7-3-2-4-8-18)11-23-16(25)15(27-17(23)26)10-12-5-6-14(24)13(9-12)19(20,21)22/h5-6,9,15,24H,2-4,7-8,10-11H2,1H3.
What are the key properties of 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 401.45 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 24827765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).