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

C27H31F3N4O4S — CID 18369126

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

tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate (PubChem CID 18369126) has the molecular formula C27H31F3N4O4S and a molecular weight of 564.63 g/mol. Its IUPAC name is tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate
• PubChem CID: 18369126
• Molecular Formula: C27H31F3N4O4S
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.20
• IUPAC Name: tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate
• SMILES: CC(C)(C)OC(=O)NN(Cc1ccc(-c2nccs2)cc1)CC(O)C(Cc1ccccc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C27H31F3N4O4S/c1-26(2,3)38-25(37)33-34(16-19-9-11-20(12-10-19)23-31-13-14-39-23)17-22(35)21(32-24(36)27(28,29)30)15-18-7-5-4-6-8-18/h4-14,21-22,35H,15-17H2,1-3H3,(H,32,36)(H,33,37)
• InChIKey: CFEGMJNOGFGLPP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate (CID 18369126) is tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate is CC(C)(C)OC(=O)NN(Cc1ccc(-c2nccs2)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-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate?

The InChIKey is CFEGMJNOGFGLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O4S/c1-26(2,3)38-25(37)33-34(16-19-9-11-20(12-10-19)23-31-13-14-39-23)17-22(35)21(32-24(36)27(28,29)30)15-18-7-5-4-6-8-18/h4-14,21-22,35H,15-17H2,1-3H3,(H,32,36)(H,33,37).

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

tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate has a molecular weight of 564.63 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate is sourced from PubChem (CID 18369126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).