[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone

C27H35F2N3O — CID 134545698

About [(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone

[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone (PubChem CID 134545698) has the molecular formula C27H35F2N3O and a molecular weight of 455.59 g/mol. Its IUPAC name is [(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone
• PubChem CID: 134545698
• Molecular Formula: C27H35F2N3O
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.27
• IUPAC Name: [(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone
• SMILES: C=C/N=N/C(=C\C(=C)C1CC[C@](C)(C(=O)N2CCC(C)(C)C2)C1(C)C)c1c(F)cccc1F
• InChI: InChI=1S/C27H35F2N3O/c1-8-30-31-22(23-20(28)10-9-11-21(23)29)16-18(2)19-12-13-27(7,26(19,5)6)24(33)32-15-14-25(3,4)17-32/h8-11,16,19H,1-2,12-15,17H2,3-7H3/b22-16-,31-30+/t19?,27-/m1/s1
• InChIKey: WUIMCAUNTQUAAN-QRMLMHKRSA-N
• XLogP: 7.16
• TPSA: 45.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone?

The IUPAC name of [(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone (CID 134545698) is [(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone.

What is the SMILES notation for [(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone?

The canonical SMILES for [(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone is C=C/N=N/C(=C\C(=C)C1CC[C@](C)(C(=O)N2CCC(C)(C)C2)C1(C)C)c1c(F)cccc1F.

What is the InChIKey of [(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone?

The InChIKey is WUIMCAUNTQUAAN-QRMLMHKRSA-N. The full InChI is InChI=1S/C27H35F2N3O/c1-8-30-31-22(23-20(28)10-9-11-21(23)29)16-18(2)19-12-13-27(7,26(19,5)6)24(33)32-15-14-25(3,4)17-32/h8-11,16,19H,1-2,12-15,17H2,3-7H3/b22-16-,31-30+/t19?,27-/m1/s1.

What are the key properties of [(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone?

[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 455.59 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]-(3,3-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 134545698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).