3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate

C25H26F3N3O6S — CID 86630481

About 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate

3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate (PubChem CID 86630481) has the molecular formula C25H26F3N3O6S and a molecular weight of 553.56 g/mol. Its IUPAC name is 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate.

Molecular Properties

• Compound Name: 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate
• PubChem CID: 86630481
• Molecular Formula: C25H26F3N3O6S
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.15
• IUPAC Name: 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate
• SMILES: Cc1c(CCCOS(C)(=O)=O)cc(C(=O)NCc2cc(C3CC3)no2)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H26F3N3O6S/c1-15-17(5-4-10-36-38(2,34)35)11-21(23(32)29-14-20-13-22(30-37-20)16-8-9-16)24(33)31(15)19-7-3-6-18(12-19)25(26,27)28/h3,6-7,11-13,16H,4-5,8-10,14H2,1-2H3,(H,29,32)
• InChIKey: ARNQCAYOFZDTSW-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 120.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate?

The IUPAC name of 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate (CID 86630481) is 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate.

What is the SMILES notation for 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate?

The canonical SMILES for 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate is Cc1c(CCCOS(C)(=O)=O)cc(C(=O)NCc2cc(C3CC3)no2)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate?

The InChIKey is ARNQCAYOFZDTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O6S/c1-15-17(5-4-10-36-38(2,34)35)11-21(23(32)29-14-20-13-22(30-37-20)16-8-9-16)24(33)31(15)19-7-3-6-18(12-19)25(26,27)28/h3,6-7,11-13,16H,4-5,8-10,14H2,1-2H3,(H,29,32).

What are the key properties of 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate?

3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate has a molecular weight of 553.56 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propyl methanesulfonate is sourced from PubChem (CID 86630481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).