tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate

C23H25F3N4O4S — CID 54586290

About tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 54586290) has the molecular formula C23H25F3N4O4S and a molecular weight of 510.54 g/mol. Its IUPAC name is tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate
• PubChem CID: 54586290
• Molecular Formula: C23H25F3N4O4S
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.15
• IUPAC Name: tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
• InChI: InChI=1S/C23H25F3N4O4S/c1-21(2,3)34-19(32)28-17-12-14(10-11-27-17)13-29-20(33)30(18(31)22(29,4)5)15-6-8-16(9-7-15)35-23(24,25)26/h6-12H,13H2,1-5H3,(H,27,28,32)
• InChIKey: GIADCIFRPQPSAT-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 54586290) is tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1.

What is the InChIKey of tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate?

The InChIKey is GIADCIFRPQPSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4S/c1-21(2,3)34-19(32)28-17-12-14(10-11-27-17)13-29-20(33)30(18(31)22(29,4)5)15-6-8-16(9-7-15)35-23(24,25)26/h6-12H,13H2,1-5H3,(H,27,28,32).

What are the key properties of tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate?

tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 510.54 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 54586290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).