3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid

C27H22F3N3O4 — CID 67168600

About 3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid

3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 67168600) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is 3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid
• PubChem CID: 67168600
• Molecular Formula: C27H22F3N3O4
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.16
• IUPAC Name: 3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid
• SMILES: O=C(O)C1CC(NCc2ccc3c(c2)CCc2c-3noc2-c2onc(-c3ccccc3)c2C(F)(F)F)C1
• InChI: InChI=1S/C27H22F3N3O4/c28-27(29,30)21-22(15-4-2-1-3-5-15)32-37-25(21)24-20-9-7-16-10-14(6-8-19(16)23(20)33-36-24)13-31-18-11-17(12-18)26(34)35/h1-6,8,10,17-18,31H,7,9,11-13H2,(H,34,35)
• InChIKey: SHZZGOBNUURVRA-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid (CID 67168600) is 3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid is O=C(O)C1CC(NCc2ccc3c(c2)CCc2c-3noc2-c2onc(-c3ccccc3)c2C(F)(F)F)C1.

What is the InChIKey of 3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid?

The InChIKey is SHZZGOBNUURVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4/c28-27(29,30)21-22(15-4-2-1-3-5-15)32-37-25(21)24-20-9-7-16-10-14(6-8-19(16)23(20)33-36-24)13-31-18-11-17(12-18)26(34)35/h1-6,8,10,17-18,31H,7,9,11-13H2,(H,34,35).

What are the key properties of 3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid?

3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 509.48 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 67168600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).