2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide

C32H30F2N2O5 — CID 4288049

About 2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide

2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4288049) has the molecular formula C32H30F2N2O5 and a molecular weight of 560.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 4288049
• Molecular Formula: C32H30F2N2O5
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: O=C(CN(CC1CCCO1)C(=O)Cc1ccc(F)cc1)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
• InChI: InChI=1S/C32H30F2N2O5/c33-25-11-7-22(8-12-25)16-30(37)36(19-27-4-3-15-40-27)20-31(38)35(17-23-9-13-26(34)14-10-23)18-24-21-41-29-6-2-1-5-28(29)32(24)39/h1-2,5-14,21,27H,3-4,15-20H2
• InChIKey: KCCAEHZLHCIGAH-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 80.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide (CID 4288049) is 2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CN(CC1CCCO1)C(=O)Cc1ccc(F)cc1)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O.

What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is KCCAEHZLHCIGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N2O5/c33-25-11-7-22(8-12-25)16-30(37)36(19-27-4-3-15-40-27)20-31(38)35(17-23-9-13-26(34)14-10-23)18-24-21-41-29-6-2-1-5-28(29)32(24)39/h1-2,5-14,21,27H,3-4,15-20H2.

What are the key properties of 2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide?

2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 560.60 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4288049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).