1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C27H32ClF3N4O4 — CID 88983865

About 1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 88983865) has the molecular formula C27H32ClF3N4O4 and a molecular weight of 569.02 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• PubChem CID: 88983865
• Molecular Formula: C27H32ClF3N4O4
• Molecular Weight: 569.02 g/mol
• Exact Mass: 568.21
• IUPAC Name: 1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• SMILES: O=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CC2CN(c3ccc(Cl)cc3)CC2C1
• InChI: InChI=1S/C27H32ClF3N4O4/c28-19-1-6-22(7-2-19)33-12-17-14-34(15-18(17)13-33)26(36)16-39-23-8-3-20(4-9-23)32-21-5-10-25(35(37)38)24(11-21)27(29,30)31/h1-2,5-7,10-11,17-18,20,23,32,37-38H,3-4,8-9,12-16H2
• InChIKey: IGAIVQWUQHSWEQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.02
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The IUPAC name of 1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 88983865) is 1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

What is the SMILES notation for 1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The canonical SMILES for 1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is O=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CC2CN(c3ccc(Cl)cc3)CC2C1.

What is the InChIKey of 1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The InChIKey is IGAIVQWUQHSWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N4O4/c28-19-1-6-22(7-2-19)33-12-17-14-34(15-18(17)13-33)26(36)16-39-23-8-3-20(4-9-23)32-21-5-10-25(35(37)38)24(11-21)27(29,30)31/h1-2,5-7,10-11,17-18,20,23,32,37-38H,3-4,8-9,12-16H2.

What are the key properties of 1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 569.02 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 88983865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).