N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide

C27H24FN3O5 — CID 3215302

About N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide

N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide (PubChem CID 3215302) has the molecular formula C27H24FN3O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 3215302
• Molecular Formula: C27H24FN3O5
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.17
• IUPAC Name: N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide
• SMILES: Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H24FN3O5/c1-18-6-8-19(9-7-18)25(27(34)29-16-22-4-2-14-35-22)31(21-12-10-20(28)11-13-21)24(32)17-30-26(33)23-5-3-15-36-23/h2-15,25H,16-17H2,1H3,(H,29,34)(H,30,33)
• InChIKey: BHPKKEWYZFAWDO-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 104.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.50
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide (CID 3215302) is N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide is Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)cc1.

What is the InChIKey of N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide?

The InChIKey is BHPKKEWYZFAWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5/c1-18-6-8-19(9-7-18)25(27(34)29-16-22-4-2-14-35-22)31(21-12-10-20(28)11-13-21)24(32)17-30-26(33)23-5-3-15-36-23/h2-15,25H,16-17H2,1H3,(H,29,34)(H,30,33).

What are the key properties of N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide?

N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 3215302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).