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

C27H27F3N4O5 — CID 162590569

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

2-[(6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid (PubChem CID 162590569) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is 2-[(6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 162590569
• Molecular Formula: C27H27F3N4O5
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.19
• IUPAC Name: 2-[(6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
• SMILES: C[C@@H]1CC2CC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC1N2c1ncc(C(=O)O)cn1
• InChI: InChI=1S/C27H27F3N4O5/c1-14-8-17-9-18(10-21(14)34(17)26-31-11-16(12-32-26)25(35)36)37-13-20-23(33-39-24(20)15-6-7-15)19-4-2-3-5-22(19)38-27(28,29)30/h2-5,11-12,14-15,17-18,21H,6-10,13H2,1H3,(H,35,36)/t14-,17?,18?,21?/m1/s1
• InChIKey: QXNADRRSKNJEPX-YJTWNHKBSA-N
• XLogP: 5.57
• TPSA: 110.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid (CID 162590569) is 2-[(6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 2-[(6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid is C[C@@H]1CC2CC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC1N2c1ncc(C(=O)O)cn1.

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

The InChIKey is QXNADRRSKNJEPX-YJTWNHKBSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-14-8-17-9-18(10-21(14)34(17)26-31-11-16(12-32-26)25(35)36)37-13-20-23(33-39-24(20)15-6-7-15)19-4-2-3-5-22(19)38-27(28,29)30/h2-5,11-12,14-15,17-18,21H,6-10,13H2,1H3,(H,35,36)/t14-,17?,18?,21?/m1/s1.

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

2-[(6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid has a molecular weight of 544.53 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 162590569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).