2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzoxazole-6-carboxylic acid

C28H25F3N4O4 — CID 134416586

About 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzoxazole-6-carboxylic acid

2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 134416586) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-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]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzoxazole-6-carboxylic acid
• PubChem CID: 134416586
• Molecular Formula: C28H25F3N4O4
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.18
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzoxazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(N3C4CC(NCc5c(-c6ccccc6C(F)(F)F)noc5C5CC5)CC3C4)oc2c1
• InChI: InChI=1S/C28H25F3N4O4/c29-28(30,31)21-4-2-1-3-19(21)24-20(25(39-34-24)14-5-6-14)13-32-16-10-17-12-18(11-16)35(17)27-33-22-8-7-15(26(36)37)9-23(22)38-27/h1-4,7-9,14,16-18,32H,5-6,10-13H2,(H,36,37)
• InChIKey: YWCYOZNQLGWPAK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 104.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	5.98
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]-6-azabicyclo[3.1.1]heptan-6-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]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzoxazole-6-carboxylic acid (CID 134416586) is 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-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]-6-azabicyclo[3.1.1]heptan-6-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]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3C4CC(NCc5c(-c6ccccc6C(F)(F)F)noc5C5CC5)CC3C4)oc2c1.

What is the InChIKey of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzoxazole-6-carboxylic acid?

The InChIKey is YWCYOZNQLGWPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c29-28(30,31)21-4-2-1-3-19(21)24-20(25(39-34-24)14-5-6-14)13-32-16-10-17-12-18(11-16)35(17)27-33-22-8-7-15(26(36)37)9-23(22)38-27/h1-4,7-9,14,16-18,32H,5-6,10-13H2,(H,36,37).

What are the key properties of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzoxazole-6-carboxylic acid?

2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 538.53 g/mol, XLogP of 5.98, 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]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 134416586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).