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

C31H30F2N2O4 — CID 5116613

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

4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide (PubChem CID 5116613) has the molecular formula C31H30F2N2O4 and a molecular weight of 532.59 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
• PubChem CID: 5116613
• Molecular Formula: C31H30F2N2O4
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
• SMILES: CC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C31H30F2N2O4/c1-21(2)15-16-34(31(38)23-9-13-26(33)14-10-23)19-29(36)35(17-22-7-11-25(32)12-8-22)18-24-20-39-28-6-4-3-5-27(28)30(24)37/h3-14,20-21H,15-19H2,1-2H3
• InChIKey: MNBQKSQUEAYNFS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide (CID 5116613) is 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide.

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

The canonical SMILES for 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide is CC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(F)cc1.

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

The InChIKey is MNBQKSQUEAYNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N2O4/c1-21(2)15-16-34(31(38)23-9-13-26(33)14-10-23)19-29(36)35(17-22-7-11-25(32)12-8-22)18-24-20-39-28-6-4-3-5-27(28)30(24)37/h3-14,20-21H,15-19H2,1-2H3.

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

4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide has a molecular weight of 532.59 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 5116613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).