5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one

C31H26F6N2O3S — CID 76618674

About 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 76618674) has the molecular formula C31H26F6N2O3S and a molecular weight of 620.62 g/mol. Its IUPAC name is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 76618674
• Molecular Formula: C31H26F6N2O3S
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.16
• IUPAC Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one
• SMILES: COc1cc(C=C2SC(N3CCC(c4ccccc4)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C31H26F6N2O3S/c1-41-26-15-19(7-10-25(26)42-18-22-8-9-23(30(32,33)34)17-24(22)31(35,36)37)16-27-28(40)38-29(43-27)39-13-11-21(12-14-39)20-5-3-2-4-6-20/h2-10,15-17,21H,11-14,18H2,1H3
• InChIKey: NAYDTAQCMOUOOT-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one (CID 76618674) is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one?

The canonical SMILES for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one is COc1cc(C=C2SC(N3CCC(c4ccccc4)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one?

The InChIKey is NAYDTAQCMOUOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N2O3S/c1-41-26-15-19(7-10-25(26)42-18-22-8-9-23(30(32,33)34)17-24(22)31(35,36)37)16-27-28(40)38-29(43-27)39-13-11-21(12-14-39)20-5-3-2-4-6-20/h2-10,15-17,21H,11-14,18H2,1H3.

What are the key properties of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one?

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 620.62 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 76618674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).