2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid

C29H27F3N4O4 — CID 134411342

About 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid

2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 134411342) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid
• PubChem CID: 134411342
• Molecular Formula: C29H27F3N4O4
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.20
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(N3C4CCC3CC(NCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)oc2c1
• InChI: InChI=1S/C29H27F3N4O4/c30-29(31,32)22-4-2-1-3-20(22)25-21(26(40-35-25)15-5-6-15)14-33-17-12-18-8-9-19(13-17)36(18)28-34-23-10-7-16(27(37)38)11-24(23)39-28/h1-4,7,10-11,15,17-19,33H,5-6,8-9,12-14H2,(H,37,38)
• InChIKey: BFSKNCBHXCCTPQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 104.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid?

The IUPAC name of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid (CID 134411342) is 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid.

What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid?

The canonical SMILES for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3C4CCC3CC(NCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)oc2c1.

What is the InChIKey of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid?

The InChIKey is BFSKNCBHXCCTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c30-29(31,32)22-4-2-1-3-20(22)25-21(26(40-35-25)15-5-6-15)14-33-17-12-18-8-9-19(13-17)36(18)28-34-23-10-7-16(27(37)38)11-24(23)39-28/h1-4,7,10-11,15,17-19,33H,5-6,8-9,12-14H2,(H,37,38).

What are the key properties of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid?

2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 552.55 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 134411342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).