N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide

C27H26FN3O2 — CID 93157136

About N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide

N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 93157136) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 93157136
• Molecular Formula: C27H26FN3O2
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.20
• IUPAC Name: N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
• SMILES: C[C@H](c1ccccc1)N(Cc1cccc(F)c1)Cc1nc(C(=O)NCc2ccccc2)co1
• InChI: InChI=1S/C27H26FN3O2/c1-20(23-12-6-3-7-13-23)31(17-22-11-8-14-24(28)15-22)18-26-30-25(19-33-26)27(32)29-16-21-9-4-2-5-10-21/h2-15,19-20H,16-18H2,1H3,(H,29,32)/t20-/m1/s1
• InChIKey: URTWXAPQJANZAR-HXUWFJFHSA-N
• XLogP: 5.51
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 93157136) is N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide is C[C@H](c1ccccc1)N(Cc1cccc(F)c1)Cc1nc(C(=O)NCc2ccccc2)co1.

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

The InChIKey is URTWXAPQJANZAR-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-20(23-12-6-3-7-13-23)31(17-22-11-8-14-24(28)15-22)18-26-30-25(19-33-26)27(32)29-16-21-9-4-2-5-10-21/h2-15,19-20H,16-18H2,1H3,(H,29,32)/t20-/m1/s1.

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

N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93157136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).