N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide

C28H26FN3O5 — CID 25314627

About N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 25314627) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25314627
• Molecular Formula: C28H26FN3O5
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.19
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
• SMILES: Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2ccco2)cc1
• InChI: InChI=1S/C28H26FN3O5/c1-19-6-10-21(11-7-19)26(28(35)30-16-23-4-2-14-36-23)32(18-20-8-12-22(29)13-9-20)25(33)17-31-27(34)24-5-3-15-37-24/h2-15,26H,16-18H2,1H3,(H,30,35)(H,31,34)/t26-/m0/s1
• InChIKey: JGQSBRAWONPFSJ-SANMLTNESA-N
• XLogP: 4.14
• TPSA: 104.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
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-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide (CID 25314627) is N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide is Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2ccco2)cc1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is JGQSBRAWONPFSJ-SANMLTNESA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-19-6-10-21(11-7-19)26(28(35)30-16-23-4-2-14-36-23)32(18-20-8-12-22(29)13-9-20)25(33)17-31-27(34)24-5-3-15-37-24/h2-15,26H,16-18H2,1H3,(H,30,35)(H,31,34)/t26-/m0/s1.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?

N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25314627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).