N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide

C24H28FN3O2 — CID 93157138

About N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide

N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 93157138) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 93157138
• Molecular Formula: C24H28FN3O2
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.22
• IUPAC Name: N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
• SMILES: CC[C@H](C)NC(=O)c1coc(CN(Cc2cccc(F)c2)[C@@H](C)c2ccccc2)n1
• InChI: InChI=1S/C24H28FN3O2/c1-4-17(2)26-24(29)22-16-30-23(27-22)15-28(14-19-9-8-12-21(25)13-19)18(3)20-10-6-5-7-11-20/h5-13,16-18H,4,14-15H2,1-3H3,(H,26,29)/t17-,18-/m0/s1
• InChIKey: SUNRMOFHKQORCY-ROUUACIJSA-N
• XLogP: 5.11
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 93157138) is N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide is CC[C@H](C)NC(=O)c1coc(CN(Cc2cccc(F)c2)[C@@H](C)c2ccccc2)n1.

What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is SUNRMOFHKQORCY-ROUUACIJSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-4-17(2)26-24(29)22-16-30-23(27-22)15-28(14-19-9-8-12-21(25)13-19)18(3)20-10-6-5-7-11-20/h5-13,16-18H,4,14-15H2,1-3H3,(H,26,29)/t17-,18-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?

N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93157138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).