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

C31H28F2N2O5 — CID 3936554

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

3-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3936554) has the molecular formula C31H28F2N2O5 and a molecular weight of 546.57 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 3936554
• Molecular Formula: C31H28F2N2O5
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.20
• IUPAC Name: 3-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: O=C(CN(CC1CCCO1)C(=O)c1cccc(F)c1)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
• InChI: InChI=1S/C31H28F2N2O5/c32-24-12-10-21(11-13-24)16-34(17-23-20-40-28-9-2-1-8-27(28)30(23)37)29(36)19-35(18-26-7-4-14-39-26)31(38)22-5-3-6-25(33)15-22/h1-3,5-6,8-13,15,20,26H,4,7,14,16-19H2
• InChIKey: DXEBCBLZTUOHAM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 80.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 3936554) is 3-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for 3-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is O=C(CN(CC1CCCO1)C(=O)c1cccc(F)c1)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O.

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

The InChIKey is DXEBCBLZTUOHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O5/c32-24-12-10-21(11-13-24)16-34(17-23-20-40-28-9-2-1-8-27(28)30(23)37)29(36)19-35(18-26-7-4-14-39-26)31(38)22-5-3-6-25(33)15-22/h1-3,5-6,8-13,15,20,26H,4,7,14,16-19H2.

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

3-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 546.57 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3936554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).