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

C32H33FN2O5 — CID 3970267

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

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide (PubChem CID 3970267) has the molecular formula C32H33FN2O5 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide
• PubChem CID: 3970267
• Molecular Formula: C32H33FN2O5
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.24
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide
• SMILES: COc1ccc(C(=O)N(CCC(C)C)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1
• InChI: InChI=1S/C32H33FN2O5/c1-22(2)16-17-34(32(38)24-10-14-27(39-3)15-11-24)20-30(36)35(18-23-8-12-26(33)13-9-23)19-25-21-40-29-7-5-4-6-28(29)31(25)37/h4-15,21-22H,16-20H2,1-3H3
• InChIKey: GGTUSNCXMLYHMS-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 80.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide (CID 3970267) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide.

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

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide is COc1ccc(C(=O)N(CCC(C)C)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1.

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

The InChIKey is GGTUSNCXMLYHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O5/c1-22(2)16-17-34(32(38)24-10-14-27(39-3)15-11-24)20-30(36)35(18-23-8-12-26(33)13-9-23)19-25-21-40-29-7-5-4-6-28(29)31(25)37/h4-15,21-22H,16-20H2,1-3H3.

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

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide has a molecular weight of 544.62 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 3970267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).