N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide

C28H30F5N3O4 — CID 18623582

About N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide

N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide (PubChem CID 18623582) has the molecular formula C28H30F5N3O4 and a molecular weight of 567.56 g/mol. Its IUPAC name is N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

• Compound Name: N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide
• PubChem CID: 18623582
• Molecular Formula: C28H30F5N3O4
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.22
• IUPAC Name: N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide
• SMILES: CCC1CC(=O)N(Cc2ccc(NC(=O)C(F)(F)C(F)(F)F)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1
• InChI: InChI=1S/C28H30F5N3O4/c1-3-18-15-24(37)36(16-17-8-11-20(12-9-17)34-26(38)27(29,30)28(31,32)33)35-25(18)19-10-13-22(39-2)23(14-19)40-21-6-4-5-7-21/h8-14,18,21H,3-7,15-16H2,1-2H3,(H,34,38)
• InChIKey: IFVURQPKIBABJK-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 80.23 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	567.56
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide?

The IUPAC name of N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide (CID 18623582) is N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide.

What is the SMILES notation for N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide?

The canonical SMILES for N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide is CCC1CC(=O)N(Cc2ccc(NC(=O)C(F)(F)C(F)(F)F)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1.

What is the InChIKey of N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide?

The InChIKey is IFVURQPKIBABJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N3O4/c1-3-18-15-24(37)36(16-17-8-11-20(12-9-17)34-26(38)27(29,30)28(31,32)33)35-25(18)19-10-13-22(39-2)23(14-19)40-21-6-4-5-7-21/h8-14,18,21H,3-7,15-16H2,1-2H3,(H,34,38).

What are the key properties of N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide?

N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 567.56 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 18623582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).