N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide

C27H26F3N5O5 — CID 53496220

About N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide

N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide (PubChem CID 53496220) has the molecular formula C27H26F3N5O5 and a molecular weight of 557.53 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide
• PubChem CID: 53496220
• Molecular Formula: C27H26F3N5O5
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.19
• IUPAC Name: N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide
• SMILES: CC(C)(C)NC(=O)CCNC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
• InChI: InChI=1S/C27H26F3N5O5/c1-26(2,3)33-18(36)13-14-31-24(38)21(37)16-9-11-17(12-10-16)23-32-25(40-35-23)22-19(27(28,29)30)20(34-39-22)15-7-5-4-6-8-15/h4-12,21,37H,13-14H2,1-3H3,(H,31,38)(H,33,36)
• InChIKey: HBVJGVJQSNAZOD-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 143.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide?

The IUPAC name of N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide (CID 53496220) is N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide.

What is the SMILES notation for N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide?

The canonical SMILES for N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide is CC(C)(C)NC(=O)CCNC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1.

What is the InChIKey of N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide?

The InChIKey is HBVJGVJQSNAZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O5/c1-26(2,3)33-18(36)13-14-31-24(38)21(37)16-9-11-17(12-10-16)23-32-25(40-35-23)22-19(27(28,29)30)20(34-39-22)15-7-5-4-6-8-15/h4-12,21,37H,13-14H2,1-3H3,(H,31,38)(H,33,36).

What are the key properties of N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide?

N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide has a molecular weight of 557.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide is sourced from PubChem (CID 53496220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).