N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C31H31FN4O4 — CID 98440218

About N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide

N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 98440218) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98440218
• Molecular Formula: C31H31FN4O4
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.23
• IUPAC Name: N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: CCOc1cccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccccc2F)c1
• InChI: InChI=1S/C31H31FN4O4/c1-2-39-24-13-8-12-23(18-24)36-20-28(22-10-4-3-5-11-22)33-31(36)34-29(37)21-35(19-25-14-9-17-40-25)30(38)26-15-6-7-16-27(26)32/h3-8,10-13,15-16,18,20,25H,2,9,14,17,19,21H2,1H3,(H,33,34,37)/t25-/m1/s1
• InChIKey: UNWVDUNXFFHFJR-RUZDIDTESA-N
• XLogP: 5.34
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98440218) is N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is CCOc1cccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccccc2F)c1.

What is the InChIKey of N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The InChIKey is UNWVDUNXFFHFJR-RUZDIDTESA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-2-39-24-13-8-12-23(18-24)36-20-28(22-10-4-3-5-11-22)33-31(36)34-29(37)21-35(19-25-14-9-17-40-25)30(38)26-15-6-7-16-27(26)32/h3-8,10-13,15-16,18,20,25H,2,9,14,17,19,21H2,1H3,(H,33,34,37)/t25-/m1/s1.

What are the key properties of N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 542.61 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98440218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).