5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C22H21F3N2O4S — CID 15458207

IUPAC5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCC(C)Oc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O4S/c1-12(2)31-17-8-5-14(10-18-20(29)27-21(30)32-18)9-16(17)19(28)26-11-13-3-6-15(7-4-13)22(23,24)25/h3-9,12,18H,10-11H2,1-2H3,(H,26,28)(H,27,29,30)
InChIKeyNGFBYSBNSWFRFD-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.32
Rot. Bonds7

About 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 15458207) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID15458207
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCC(C)Oc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O4S/c1-12(2)31-17-8-5-14(10-18-20(29)27-21(30)32-18)9-16(17)19(28)26-11-13-3-6-15(7-4-13)22(23,24)25/h3-9,12,18H,10-11H2,1-2H3,(H,26,28)(H,27,29,30)
InChIKeyNGFBYSBNSWFRFD-UHFFFAOYSA-N
XLogP4.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 15458207) is 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is CC(C)Oc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is NGFBYSBNSWFRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-12(2)31-17-8-5-14(10-18-20(29)27-21(30)32-18)9-16(17)19(28)26-11-13-3-6-15(7-4-13)22(23,24)25/h3-9,12,18H,10-11H2,1-2H3,(H,26,28)(H,27,29,30).
What are the key properties of 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 466.48 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 15458207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).