ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone

C26H32F4N2O2S — CID 154665150

About ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone

ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone (PubChem CID 154665150) has the molecular formula C26H32F4N2O2S and a molecular weight of 512.61 g/mol. Its IUPAC name is ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone.

Molecular Properties

• Compound Name: ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone
• PubChem CID: 154665150
• Molecular Formula: C26H32F4N2O2S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.21
• IUPAC Name: ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone
• SMILES: CC.CCSNC1C(Cc2cccc(-c3ccc(F)c(C)c3)c2F)N(C(=O)C2CCO2)CC1(F)F
• InChI: InChI=1S/C24H26F4N2O2S.C2H6/c1-3-33-29-22-19(30(13-24(22,27)28)23(31)20-9-10-32-20)12-16-5-4-6-17(21(16)26)15-7-8-18(25)14(2)11-15;1-2/h4-8,11,19-20,22,29H,3,9-10,12-13H2,1-2H3;1-2H3
• InChIKey: NWOHWFTUCNXASN-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone?

The IUPAC name of ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone (CID 154665150) is ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone.

What is the SMILES notation for ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone?

The canonical SMILES for ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone is CC.CCSNC1C(Cc2cccc(-c3ccc(F)c(C)c3)c2F)N(C(=O)C2CCO2)CC1(F)F.

What is the InChIKey of ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone?

The InChIKey is NWOHWFTUCNXASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N2O2S.C2H6/c1-3-33-29-22-19(30(13-24(22,27)28)23(31)20-9-10-32-20)12-16-5-4-6-17(21(16)26)15-7-8-18(25)14(2)11-15;1-2/h4-8,11,19-20,22,29H,3,9-10,12-13H2,1-2H3;1-2H3.

What are the key properties of ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone?

ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone has a molecular weight of 512.61 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone is sourced from PubChem (CID 154665150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).