N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide

C32H34FN3O4 — CID 156906911

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 156906911) has the molecular formula C32H34FN3O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 156906911
• Molecular Formula: C32H34FN3O4
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.25
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide
• SMILES: COc1cncc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1C
• InChI: InChI=1S/C32H34FN3O4/c1-21-26(19-34-20-28(21)39-5)29(30(37)35-16-15-22-8-6-9-24(33)18-22)36(31(38)27-10-7-17-40-27)25-13-11-23(12-14-25)32(2,3)4/h6-14,17-20,29H,15-16H2,1-5H3,(H,35,37)
• InChIKey: GJTDQUAYBSXUNW-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide (CID 156906911) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide is COc1cncc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1C.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide?

The InChIKey is GJTDQUAYBSXUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O4/c1-21-26(19-34-20-28(21)39-5)29(30(37)35-16-15-22-8-6-9-24(33)18-22)36(31(38)27-10-7-17-40-27)25-13-11-23(12-14-25)32(2,3)4/h6-14,17-20,29H,15-16H2,1-5H3,(H,35,37).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide?

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-methoxy-4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 156906911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).