6-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid

C28H25F6N3O4 — CID 118407583

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

6-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 118407583) has the molecular formula C28H25F6N3O4 and a molecular weight of 581.51 g/mol. Its IUPAC name is 6-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 118407583
• Molecular Formula: C28H25F6N3O4
• Molecular Weight: 581.51 g/mol
• Exact Mass: 581.17
• IUPAC Name: 6-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cnc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)cc1C(F)(F)F
• InChI: InChI=1S/C28H25F6N3O4/c29-27(30,31)21-4-2-1-3-18(21)24-20(25(41-36-24)14-5-6-14)13-40-17-9-15-7-8-16(10-17)37(15)23-11-22(28(32,33)34)19(12-35-23)26(38)39/h1-4,11-12,14-17H,5-10,13H2,(H,38,39)/t15-,16+,17?
• InChIKey: JPXRRSQRXNOWQU-SJPCQFCGSA-N
• XLogP: 7.07
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 118407583) is 6-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cnc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)cc1C(F)(F)F.

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

The InChIKey is JPXRRSQRXNOWQU-SJPCQFCGSA-N. The full InChI is InChI=1S/C28H25F6N3O4/c29-27(30,31)21-4-2-1-3-18(21)24-20(25(41-36-24)14-5-6-14)13-40-17-9-15-7-8-16(10-17)37(15)23-11-22(28(32,33)34)19(12-35-23)26(38)39/h1-4,11-12,14-17H,5-10,13H2,(H,38,39)/t15-,16+,17?.

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

6-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 581.51 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 118407583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).