3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid

C27H26F3N3O6 — CID 162647506

About 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid

3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid (PubChem CID 162647506) has the molecular formula C27H26F3N3O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid
• PubChem CID: 162647506
• Molecular Formula: C27H26F3N3O6
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.18
• IUPAC Name: 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1cccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c1
• InChI: InChI=1S/C27H26F3N3O6/c28-27(29,30)38-22-7-2-1-6-20(22)23-21(24(39-32-23)16-8-9-16)15-37-19-10-12-33(13-11-19)26(36)31-18-5-3-4-17(14-18)25(34)35/h1-7,14,16,19H,8-13,15H2,(H,31,36)(H,34,35)
• InChIKey: IRLXSIMZLQWWPP-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 114.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid (CID 162647506) is 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c1.

What is the InChIKey of 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid?

The InChIKey is IRLXSIMZLQWWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O6/c28-27(29,30)38-22-7-2-1-6-20(22)23-21(24(39-32-23)16-8-9-16)15-37-19-10-12-33(13-11-19)26(36)31-18-5-3-4-17(14-18)25(34)35/h1-7,14,16,19H,8-13,15H2,(H,31,36)(H,34,35).

What are the key properties of 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid?

3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid has a molecular weight of 545.51 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 162647506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).