5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid

C30H27F3N2O5 — CID 140625223

About 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid

5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid (PubChem CID 140625223) has the molecular formula C30H27F3N2O5 and a molecular weight of 552.55 g/mol. Its IUPAC name is 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid
• PubChem CID: 140625223
• Molecular Formula: C30H27F3N2O5
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.19
• IUPAC Name: 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid
• SMILES: O=C(O)c1cc2cc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)ccc2o1
• InChI: InChI=1S/C30H27F3N2O5/c31-30(32,33)24-4-2-1-3-22(24)27-23(28(40-34-27)16-5-6-16)15-38-21-13-19-7-8-20(14-21)35(19)18-9-10-25-17(11-18)12-26(39-25)29(36)37/h1-4,9-12,16,19-21H,5-8,13-15H2,(H,36,37)/t19-,20+,21?
• InChIKey: HBCVQDPKIFCHCL-WCRBZPEASA-N
• XLogP: 7.40
• TPSA: 88.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid (CID 140625223) is 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid.

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

The canonical SMILES for 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)ccc2o1.

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

The InChIKey is HBCVQDPKIFCHCL-WCRBZPEASA-N. The full InChI is InChI=1S/C30H27F3N2O5/c31-30(32,33)24-4-2-1-3-22(24)27-23(28(40-34-27)16-5-6-16)15-38-21-13-19-7-8-20(14-21)35(19)18-9-10-25-17(11-18)12-26(39-25)29(36)37/h1-4,9-12,16,19-21H,5-8,13-15H2,(H,36,37)/t19-,20+,21?.

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

5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid has a molecular weight of 552.55 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 140625223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).