carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C28H28F3N5O6 — CID 91093599

About carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 91093599) has the molecular formula C28H28F3N5O6 and a molecular weight of 587.56 g/mol. Its IUPAC name is carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 91093599
• Molecular Formula: C28H28F3N5O6
• Molecular Weight: 587.56 g/mol
• Exact Mass: 587.20
• IUPAC Name: carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: COc1cc(OC)cc(-c2nn(-c3cc(N4CCN(C(=O)OC(N)=O)CC4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
• InChI: InChI=1S/C28H28F3N5O6/c1-40-18-12-16(13-19(15-18)41-2)24-20-4-3-5-21(20)25(37)36(33-24)23-14-17(6-7-22(23)28(29,30)31)34-8-10-35(11-9-34)27(39)42-26(32)38/h6-7,12-15H,3-5,8-11H2,1-2H3,(H2,32,38)
• InChIKey: FVMIHVDTAIFKBJ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 129.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 91093599) is carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is COc1cc(OC)cc(-c2nn(-c3cc(N4CCN(C(=O)OC(N)=O)CC4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1.

What is the InChIKey of carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is FVMIHVDTAIFKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O6/c1-40-18-12-16(13-19(15-18)41-2)24-20-4-3-5-21(20)25(37)36(33-24)23-14-17(6-7-22(23)28(29,30)31)34-8-10-35(11-9-34)27(39)42-26(32)38/h6-7,12-15H,3-5,8-11H2,1-2H3,(H2,32,38).

What are the key properties of carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 587.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 4-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 91093599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).