tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate

C17H23F3N4O3 — CID 139563765

About tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate

tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate (PubChem CID 139563765) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate
• PubChem CID: 139563765
• Molecular Formula: C17H23F3N4O3
• Molecular Weight: 388.39 g/mol
• Exact Mass: 388.17
• IUPAC Name: tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate
• SMILES: C/C(=C\N=C(/N)C(F)(F)F)c1cc(CNC(=O)OC(C)(C)C)c(CO)cn1
• InChI: InChI=1S/C17H23F3N4O3/c1-10(6-23-14(21)17(18,19)20)13-5-11(12(9-25)8-22-13)7-24-15(26)27-16(2,3)4/h5-6,8,25H,7,9H2,1-4H3,(H2,21,23)(H,24,26)/b10-6+
• InChIKey: XHNCICKHEGCDAL-UXBLZVDNSA-N
• XLogP: 2.88
• TPSA: 109.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.39
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate (CID 139563765) is tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate is C/C(=C\N=C(/N)C(F)(F)F)c1cc(CNC(=O)OC(C)(C)C)c(CO)cn1.

What is the InChIKey of tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate?

The InChIKey is XHNCICKHEGCDAL-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-10(6-23-14(21)17(18,19)20)13-5-11(12(9-25)8-22-13)7-24-15(26)27-16(2,3)4/h5-6,8,25H,7,9H2,1-4H3,(H2,21,23)(H,24,26)/b10-6+.

What are the key properties of tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate?

tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate has a molecular weight of 388.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[(E)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]prop-1-en-2-yl]-5-(hydroxymethyl)-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 139563765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).