4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid

C35H27FN2O4 — CID 176772675

About 4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772675) has the molecular formula C35H27FN2O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772675
• Molecular Formula: C35H27FN2O4
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.20
• IUPAC Name: 4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@@H](c1ccc2ccccc2c1)c1noc2cc(-c3cccc(F)c3)cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c12
• InChI: InChI=1S/C35H27FN2O4/c1-20(25-15-12-23-6-3-4-7-26(23)16-25)33-32-30(34(39)37-21(2)22-10-13-24(14-11-22)35(40)41)18-28(19-31(32)42-38-33)27-8-5-9-29(36)17-27/h3-21H,1-2H3,(H,37,39)(H,40,41)/t20-,21-/m0/s1
• InChIKey: DQCIBJZHFUSXSW-SFTDATJTSA-N
• XLogP: 8.13
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid (CID 176772675) is 4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@@H](c1ccc2ccccc2c1)c1noc2cc(-c3cccc(F)c3)cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c12.

What is the InChIKey of 4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is DQCIBJZHFUSXSW-SFTDATJTSA-N. The full InChI is InChI=1S/C35H27FN2O4/c1-20(25-15-12-23-6-3-4-7-26(23)16-25)33-32-30(34(39)37-21(2)22-10-13-24(14-11-22)35(40)41)18-28(19-31(32)42-38-33)27-8-5-9-29(36)17-27/h3-21H,1-2H3,(H,37,39)(H,40,41)/t20-,21-/m0/s1.

What are the key properties of 4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 558.61 g/mol, XLogP of 8.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).