[4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate

C15H19F3IN3O3 — CID 22909976

IUPAC[4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CCI)C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3IN3O3/c1-14(2,3)22-13(24)25-10(4-6-19)12(23)21-9-5-7-20-11(8-9)15(16,17)18/h5,7-8,10H,4,6H2,1-3H3,(H,22,24)(H,20,21,23)
InChIKeyOSVFDRWKCUSJNJ-UHFFFAOYSA-N
MW473.23 g/mol
LogP3.76
Rot. Bonds5

About [4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate

[4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate (PubChem CID 22909976) has the molecular formula C15H19F3IN3O3 and a molecular weight of 473.23 g/mol. Its IUPAC name is [4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate
PubChem CID22909976
Molecular FormulaC15H19F3IN3O3
Molecular Weight473.23 g/mol
Exact Mass473.04
IUPAC Name[4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CCI)C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3IN3O3/c1-14(2,3)22-13(24)25-10(4-6-19)12(23)21-9-5-7-20-11(8-9)15(16,17)18/h5,7-8,10H,4,6H2,1-3H3,(H,22,24)(H,20,21,23)
InChIKeyOSVFDRWKCUSJNJ-UHFFFAOYSA-N
XLogP3.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.23
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate (CID 22909976) is [4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(CCI)C(=O)Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of [4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate?
The InChIKey is OSVFDRWKCUSJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3IN3O3/c1-14(2,3)22-13(24)25-10(4-6-19)12(23)21-9-5-7-20-11(8-9)15(16,17)18/h5,7-8,10H,4,6H2,1-3H3,(H,22,24)(H,20,21,23).
What are the key properties of [4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate?
[4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate has a molecular weight of 473.23 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-iodo-1-oxo-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 22909976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).