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

C30H28F2N2O4 — CID 5042010

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

N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 5042010) has the molecular formula C30H28F2N2O4 and a molecular weight of 518.56 g/mol. Its IUPAC name is N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 5042010
• Molecular Formula: C30H28F2N2O4
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.20
• IUPAC Name: N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
• SMILES: CCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccccc1F
• InChI: InChI=1S/C30H28F2N2O4/c1-2-3-16-33(30(37)24-8-4-6-10-26(24)32)19-28(35)34(17-21-12-14-23(31)15-13-21)18-22-20-38-27-11-7-5-9-25(27)29(22)36/h4-15,20H,2-3,16-19H2,1H3
• InChIKey: WRLQXNKWOPJQAU-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide (CID 5042010) is N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide is CCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccccc1F.

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

The InChIKey is WRLQXNKWOPJQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N2O4/c1-2-3-16-33(30(37)24-8-4-6-10-26(24)32)19-28(35)34(17-21-12-14-23(31)15-13-21)18-22-20-38-27-11-7-5-9-25(27)29(22)36/h4-15,20H,2-3,16-19H2,1H3.

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

N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 518.56 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 5042010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).