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

C32H26F6N4O3S2 — CID 76618650

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

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-one (PubChem CID 76618650) has the molecular formula C32H26F6N4O3S2 and a molecular weight of 692.71 g/mol. Its IUPAC name is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 76618650
• Molecular Formula: C32H26F6N4O3S2
• Molecular Weight: 692.71 g/mol
• Exact Mass: 692.14
• IUPAC Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-one
• SMILES: COc1cc(C=C2SC(N3CCC(c4cc(-c5cccs5)n[nH]4)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C32H26F6N4O3S2/c1-44-26-13-18(4-7-25(26)45-17-20-5-6-21(31(33,34)35)15-22(20)32(36,37)38)14-28-29(43)39-30(47-28)42-10-8-19(9-11-42)23-16-24(41-40-23)27-3-2-12-46-27/h2-7,12-16,19H,8-11,17H2,1H3,(H,40,41)
• InChIKey: AMBPZIUJQTVGHI-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 79.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.71
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-one (CID 76618650) is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-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-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-one is COc1cc(C=C2SC(N3CCC(c4cc(-c5cccs5)n[nH]4)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-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-one?

The InChIKey is AMBPZIUJQTVGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F6N4O3S2/c1-44-26-13-18(4-7-25(26)45-17-20-5-6-21(31(33,34)35)15-22(20)32(36,37)38)14-28-29(43)39-30(47-28)42-10-8-19(9-11-42)23-16-24(41-40-23)27-3-2-12-46-27/h2-7,12-16,19H,8-11,17H2,1H3,(H,40,41).

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

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-one has a molecular weight of 692.71 g/mol, XLogP of 8.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 76618650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).