N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide

C28H32F3N3O4 — CID 174367871

About N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide

N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 174367871) has the molecular formula C28H32F3N3O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 174367871
• Molecular Formula: C28H32F3N3O4
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
• SMILES: CCC1CC(C=O)N(Cc2ccc(NC(=O)C(F)(F)F)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1
• InChI: InChI=1S/C28H32F3N3O4/c1-3-19-14-22(17-35)34(16-18-8-11-21(12-9-18)32-27(36)28(29,30)31)33-26(19)20-10-13-24(37-2)25(15-20)38-23-6-4-5-7-23/h8-13,15,17,19,22-23H,3-7,14,16H2,1-2H3,(H,32,36)
• InChIKey: TYDCEIXMDMSNOP-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide (CID 174367871) is N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?

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

What is the InChIKey of N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?

The InChIKey is TYDCEIXMDMSNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O4/c1-3-19-14-22(17-35)34(16-18-8-11-21(12-9-18)32-27(36)28(29,30)31)33-26(19)20-10-13-24(37-2)25(15-20)38-23-6-4-5-7-23/h8-13,15,17,19,22-23H,3-7,14,16H2,1-2H3,(H,32,36).

What are the key properties of N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?

N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 531.58 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 174367871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).