N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide

C26H21F4N3O3S2 — CID 25073409

About N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide

N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide (PubChem CID 25073409) has the molecular formula C26H21F4N3O3S2 and a molecular weight of 563.60 g/mol. Its IUPAC name is N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide
• PubChem CID: 25073409
• Molecular Formula: C26H21F4N3O3S2
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.10
• IUPAC Name: N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide
• SMILES: Cc1cc2c(C(=O)NC[C@@H]3CSCN3C(=O)c3nc(C)sc3-c3ccc(F)cc3)cc(C(F)(F)F)cc2o1
• InChI: InChI=1S/C26H21F4N3O3S2/c1-13-7-19-20(8-16(26(28,29)30)9-21(19)36-13)24(34)31-10-18-11-37-12-33(18)25(35)22-23(38-14(2)32-22)15-3-5-17(27)6-4-15/h3-9,18H,10-12H2,1-2H3,(H,31,34)/t18-/m1/s1
• InChIKey: YPFXWLQVDRJQKR-GOSISDBHSA-N
• XLogP: 6.28
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide?

The IUPAC name of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide (CID 25073409) is N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide.

What is the SMILES notation for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide?

The canonical SMILES for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide is Cc1cc2c(C(=O)NC[C@@H]3CSCN3C(=O)c3nc(C)sc3-c3ccc(F)cc3)cc(C(F)(F)F)cc2o1.

What is the InChIKey of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide?

The InChIKey is YPFXWLQVDRJQKR-GOSISDBHSA-N. The full InChI is InChI=1S/C26H21F4N3O3S2/c1-13-7-19-20(8-16(26(28,29)30)9-21(19)36-13)24(34)31-10-18-11-37-12-33(18)25(35)22-23(38-14(2)32-22)15-3-5-17(27)6-4-15/h3-9,18H,10-12H2,1-2H3,(H,31,34)/t18-/m1/s1.

What are the key properties of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide?

N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide is sourced from PubChem (CID 25073409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).