N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C28H26F3N3O5S — CID 151540696

About N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 151540696) has the molecular formula C28H26F3N3O5S and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• PubChem CID: 151540696
• Molecular Formula: C28H26F3N3O5S
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.15
• IUPAC Name: N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• SMILES: CCC1C(=O)C(=O)C(Cc2ccc(NC(=O)c3sc(C)nc3C)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C28H26F3N3O5S/c1-5-19-23(17-8-11-21(22(13-17)38-4)39-28(29,30)31)34-20(25(36)24(19)35)12-16-6-9-18(10-7-16)33-27(37)26-14(2)32-15(3)40-26/h6-11,13,19-20H,5,12H2,1-4H3,(H,33,37)
• InChIKey: PYKLWAVSLSZOTC-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 106.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 151540696) is N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is CCC1C(=O)C(=O)C(Cc2ccc(NC(=O)c3sc(C)nc3C)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1.

What is the InChIKey of N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The InChIKey is PYKLWAVSLSZOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O5S/c1-5-19-23(17-8-11-21(22(13-17)38-4)39-28(29,30)31)34-20(25(36)24(19)35)12-16-6-9-18(10-7-16)33-27(37)26-14(2)32-15(3)40-26/h6-11,13,19-20H,5,12H2,1-4H3,(H,33,37).

What are the key properties of N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-ethyl-6-[3-methoxy-4-(trifluoromethoxy)phenyl]-3,4-dioxo-2,5-dihydropyridin-2-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 151540696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).