N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C33H31FN2O4 — CID 98104367

About N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 98104367) has the molecular formula C33H31FN2O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 98104367
• Molecular Formula: C33H31FN2O4
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: CCc1ccccc1N(C(=O)c1ccc2c(c1)OCCO2)[C@@H](C(=O)NCCc1ccccc1)c1ccc(F)cc1
• InChI: InChI=1S/C33H31FN2O4/c1-2-24-10-6-7-11-28(24)36(33(38)26-14-17-29-30(22-26)40-21-20-39-29)31(25-12-15-27(34)16-13-25)32(37)35-19-18-23-8-4-3-5-9-23/h3-17,22,31H,2,18-21H2,1H3,(H,35,37)/t31-/m1/s1
• InChIKey: FUCRECHCNPBWDU-WJOKGBTCSA-N
• XLogP: 5.91
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 98104367) is N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCc1ccccc1N(C(=O)c1ccc2c(c1)OCCO2)[C@@H](C(=O)NCCc1ccccc1)c1ccc(F)cc1.

What is the InChIKey of N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is FUCRECHCNPBWDU-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H31FN2O4/c1-2-24-10-6-7-11-28(24)36(33(38)26-14-17-29-30(22-26)40-21-20-39-29)31(25-12-15-27(34)16-13-25)32(37)35-19-18-23-8-4-3-5-9-23/h3-17,22,31H,2,18-21H2,1H3,(H,35,37)/t31-/m1/s1.

What are the key properties of N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 538.62 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 98104367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).