tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate

C26H31F3N6O4 — CID 18426551

About tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate

tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate (PubChem CID 18426551) has the molecular formula C26H31F3N6O4 and a molecular weight of 548.57 g/mol. Its IUPAC name is tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate
• PubChem CID: 18426551
• Molecular Formula: C26H31F3N6O4
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.24
• IUPAC Name: tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate
• SMILES: CC(C)(C)OC(=O)NN(Cc1ccc(-n2cncn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C26H31F3N6O4/c1-25(2,3)39-24(38)33-34(14-19-9-11-20(12-10-19)35-17-30-16-31-35)15-22(36)21(32-23(37)26(27,28)29)13-18-7-5-4-6-8-18/h4-12,16-17,21-22,36H,13-15H2,1-3H3,(H,32,37)(H,33,38)
• InChIKey: RWTCXSPJGWVJQR-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate (CID 18426551) is tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate.

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

The canonical SMILES for tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate is CC(C)(C)OC(=O)NN(Cc1ccc(-n2cncn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)C(F)(F)F.

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

The InChIKey is RWTCXSPJGWVJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O4/c1-25(2,3)39-24(38)33-34(14-19-9-11-20(12-10-19)35-17-30-16-31-35)15-22(36)21(32-23(37)26(27,28)29)13-18-7-5-4-6-8-18/h4-12,16-17,21-22,36H,13-15H2,1-3H3,(H,32,37)(H,33,38).

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

tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate has a molecular weight of 548.57 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate is sourced from PubChem (CID 18426551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).