N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide

C27H24F3N3O3S — CID 70696350

About N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide

N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide (PubChem CID 70696350) has the molecular formula C27H24F3N3O3S and a molecular weight of 527.57 g/mol. Its IUPAC name is N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
• PubChem CID: 70696350
• Molecular Formula: C27H24F3N3O3S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.15
• IUPAC Name: N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
• SMILES: Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
• InChI: InChI=1S/C27H24F3N3O3S/c1-16-32-23(24(37-16)17-7-3-2-4-8-17)26(35)33-13-6-10-20(27(28,29)30)21(33)15-31-25(34)19-9-5-11-22-18(19)12-14-36-22/h2-5,7-9,11-12,14,20-21H,6,10,13,15H2,1H3,(H,31,34)/t20-,21-/m1/s1
• InChIKey: LHCWXNBUYBMDHF-NHCUHLMSSA-N
• XLogP: 6.08
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide (CID 70696350) is N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide.

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

The canonical SMILES for N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide is Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1.

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

The InChIKey is LHCWXNBUYBMDHF-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H24F3N3O3S/c1-16-32-23(24(37-16)17-7-3-2-4-8-17)26(35)33-13-6-10-20(27(28,29)30)21(33)15-31-25(34)19-9-5-11-22-18(19)12-14-36-22/h2-5,7-9,11-12,14,20-21H,6,10,13,15H2,1H3,(H,31,34)/t20-,21-/m1/s1.

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

N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 70696350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).