tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

C15H21F3IN5O3 — CID 68755775

IUPACtert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CI)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C15H21F3IN5O3/c1-14(2,3)27-13(26)20-9(7-19)6-11(25)23-4-5-24-10(8-23)21-22-12(24)15(16,17)18/h9H,4-8H2,1-3H3,(H,20,26)/t9-/m0/s1
InChIKeyLQLJCMPALZFMIC-VIFPVBQESA-N
MW503.26 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (PubChem CID 68755775) has the molecular formula C15H21F3IN5O3 and a molecular weight of 503.26 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
PubChem CID68755775
Molecular FormulaC15H21F3IN5O3
Molecular Weight503.26 g/mol
Exact Mass503.06
IUPAC Nametert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CI)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C15H21F3IN5O3/c1-14(2,3)27-13(26)20-9(7-19)6-11(25)23-4-5-24-10(8-23)21-22-12(24)15(16,17)18/h9H,4-8H2,1-3H3,(H,20,26)/t9-/m0/s1
InChIKeyLQLJCMPALZFMIC-VIFPVBQESA-N
XLogP2.36
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (CID 68755775) is tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CI)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The InChIKey is LQLJCMPALZFMIC-VIFPVBQESA-N. The full InChI is InChI=1S/C15H21F3IN5O3/c1-14(2,3)27-13(26)20-9(7-19)6-11(25)23-4-5-24-10(8-23)21-22-12(24)15(16,17)18/h9H,4-8H2,1-3H3,(H,20,26)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate has a molecular weight of 503.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is sourced from PubChem (CID 68755775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).