1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one

C27H26F3N7O4S — CID 91057840

About 1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one

1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one (PubChem CID 91057840) has the molecular formula C27H26F3N7O4S and a molecular weight of 601.61 g/mol. Its IUPAC name is 1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one
• PubChem CID: 91057840
• Molecular Formula: C27H26F3N7O4S
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.17
• IUPAC Name: 1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one
• SMILES: CC(=O)n1c(=O)n([C@H]2C=C(c3csc(C4CCN(C(=O)Cn5nc(C(F)(F)F)cc5C)CC4)n3)NO2)c2ccccc21
• InChI: InChI=1S/C27H26F3N7O4S/c1-15-11-22(27(28,29)30)32-35(15)13-23(39)34-9-7-17(8-10-34)25-31-19(14-42-25)18-12-24(41-33-18)37-21-6-4-3-5-20(21)36(16(2)38)26(37)40/h3-6,11-12,14,17,24,33H,7-10,13H2,1-2H3/t24-/m1/s1
• InChIKey: YVUUMFHDIPPTHE-XMMPIXPASA-N
• XLogP: 3.92
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one?

The IUPAC name of 1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one (CID 91057840) is 1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one.

What is the SMILES notation for 1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one?

The canonical SMILES for 1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one is CC(=O)n1c(=O)n([C@H]2C=C(c3csc(C4CCN(C(=O)Cn5nc(C(F)(F)F)cc5C)CC4)n3)NO2)c2ccccc21.

What is the InChIKey of 1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one?

The InChIKey is YVUUMFHDIPPTHE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26F3N7O4S/c1-15-11-22(27(28,29)30)32-35(15)13-23(39)34-9-7-17(8-10-34)25-31-19(14-42-25)18-12-24(41-33-18)37-21-6-4-3-5-20(21)36(16(2)38)26(37)40/h3-6,11-12,14,17,24,33H,7-10,13H2,1-2H3/t24-/m1/s1.

What are the key properties of 1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one?

1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one has a molecular weight of 601.61 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-3-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]benzimidazol-2-one is sourced from PubChem (CID 91057840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).