tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate

C25H27F5N6O3S — CID 91373320

About tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate

tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate (PubChem CID 91373320) has the molecular formula C25H27F5N6O3S and a molecular weight of 586.59 g/mol. Its IUPAC name is tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate
• PubChem CID: 91373320
• Molecular Formula: C25H27F5N6O3S
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.18
• IUPAC Name: tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate
• SMILES: CC(N(NC(=O)OC(C)(C)C)C(=S)Nc1ccc(C(F)(F)F)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C25H27F5N6O3S/c1-15(24(38,12-35-14-31-13-32-35)19-10-7-17(26)11-20(19)27)36(34-22(37)39-23(2,3)4)21(40)33-18-8-5-16(6-9-18)25(28,29)30/h5-11,13-15,38H,12H2,1-4H3,(H,33,40)(H,34,37)
• InChIKey: RYFGBWYDBKWBGR-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate (CID 91373320) is tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate is CC(N(NC(=O)OC(C)(C)C)C(=S)Nc1ccc(C(F)(F)F)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate?

The InChIKey is RYFGBWYDBKWBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N6O3S/c1-15(24(38,12-35-14-31-13-32-35)19-10-7-17(26)11-20(19)27)36(34-22(37)39-23(2,3)4)21(40)33-18-8-5-16(6-9-18)25(28,29)30/h5-11,13-15,38H,12H2,1-4H3,(H,33,40)(H,34,37).

What are the key properties of tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate?

tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate has a molecular weight of 586.59 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate is sourced from PubChem (CID 91373320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).