4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one

C28H30F4N2O4S2 — CID 139484909

About 4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one

4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (PubChem CID 139484909) has the molecular formula C28H30F4N2O4S2 and a molecular weight of 598.68 g/mol. Its IUPAC name is 4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
• PubChem CID: 139484909
• Molecular Formula: C28H30F4N2O4S2
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.16
• IUPAC Name: 4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
• SMILES: CCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@@H](NSC(C)(C)C)C(F)(F)F)c1
• InChI: InChI=1S/C28H30F4N2O4S2/c1-6-40(37,38)16-17-7-12-20(25(36)18-8-10-19(29)11-9-18)21(13-17)23-15-34(5)24(35)14-22(23)26(28(30,31)32)33-39-27(2,3)4/h7-15,26,33H,6,16H2,1-5H3/t26-/m1/s1
• InChIKey: UHMYAJNBBPSMBQ-AREMUKBSSA-N
• XLogP: 6.00
• TPSA: 85.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?

The IUPAC name of 4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (CID 139484909) is 4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.

What is the SMILES notation for 4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?

The canonical SMILES for 4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is CCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@@H](NSC(C)(C)C)C(F)(F)F)c1.

What is the InChIKey of 4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?

The InChIKey is UHMYAJNBBPSMBQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30F4N2O4S2/c1-6-40(37,38)16-17-7-12-20(25(36)18-8-10-19(29)11-9-18)21(13-17)23-15-34(5)24(35)14-22(23)26(28(30,31)32)33-39-27(2,3)4/h7-15,26,33H,6,16H2,1-5H3/t26-/m1/s1.

What are the key properties of 4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?

4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one has a molecular weight of 598.68 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 139484909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).