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

C25H24F3N3O4S — CID 140625166

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

2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 140625166) has the molecular formula C25H24F3N3O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 140625166
• Molecular Formula: C25H24F3N3O4S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.14
• IUPAC Name: 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: O=C(O)c1cnc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)s1
• InChI: InChI=1S/C25H24F3N3O4S/c26-25(27,28)19-4-2-1-3-17(19)21-18(22(35-30-21)13-5-6-13)12-34-16-9-14-7-8-15(10-16)31(14)24-29-11-20(36-24)23(32)33/h1-4,11,13-16H,5-10,12H2,(H,32,33)/t14-,15+,16?
• InChIKey: NHNAIKXDJGGJRJ-XYPWUTKMSA-N
• XLogP: 6.11
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazole-5-carboxylic acid (CID 140625166) is 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazole-5-carboxylic acid.

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

The canonical SMILES for 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)s1.

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

The InChIKey is NHNAIKXDJGGJRJ-XYPWUTKMSA-N. The full InChI is InChI=1S/C25H24F3N3O4S/c26-25(27,28)19-4-2-1-3-17(19)21-18(22(35-30-21)13-5-6-13)12-34-16-9-14-7-8-15(10-16)31(14)24-29-11-20(36-24)23(32)33/h1-4,11,13-16H,5-10,12H2,(H,32,33)/t14-,15+,16?.

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

2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 519.55 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 140625166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).