(2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C24H28Cl2FN3O — CID 69149503

About (2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 69149503) has the molecular formula C24H28Cl2FN3O and a molecular weight of 464.41 g/mol. Its IUPAC name is (2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
• PubChem CID: 69149503
• Molecular Formula: C24H28Cl2FN3O
• Molecular Weight: 464.41 g/mol
• Exact Mass: 463.16
• IUPAC Name: (2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
• SMILES: Cc1ccc(NCCCN2CC3CN(C(=O)c4c(F)ccc(C)c4Cl)CC3C2)cc1Cl
• InChI: InChI=1S/C24H28Cl2FN3O/c1-15-4-6-19(10-20(15)25)28-8-3-9-29-11-17-13-30(14-18(17)12-29)24(31)22-21(27)7-5-16(2)23(22)26/h4-7,10,17-18,28H,3,8-9,11-14H2,1-2H3
• InChIKey: WGUDRMKUMNQDEZ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.41
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The IUPAC name of (2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 69149503) is (2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

What is the SMILES notation for (2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The canonical SMILES for (2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1ccc(NCCCN2CC3CN(C(=O)c4c(F)ccc(C)c4Cl)CC3C2)cc1Cl.

What is the InChIKey of (2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The InChIKey is WGUDRMKUMNQDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O/c1-15-4-6-19(10-20(15)25)28-8-3-9-29-11-17-13-30(14-18(17)12-29)24(31)22-21(27)7-5-16(2)23(22)26/h4-7,10,17-18,28H,3,8-9,11-14H2,1-2H3.

What are the key properties of (2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

(2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 464.41 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 69149503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).