tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate

C23H28F3N5O2 — CID 170778301

IUPACtert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCn1cc(-c2cnc3cccc(C(F)(F)F)c3n2)cn1
InChIInChI=1S/C23H28F3N5O2/c1-22(2,3)33-21(32)27-11-6-4-5-7-12-31-15-16(13-29-31)19-14-28-18-10-8-9-17(20(18)30-19)23(24,25)26/h8-10,13-15H,4-7,11-12H2,1-3H3,(H,27,32)
InChIKeyZUFLKVSMVRIFDW-UHFFFAOYSA-N
MW463.50 g/mol
LogP5.60
Rot. Bonds8

About tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate

tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate (PubChem CID 170778301) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate
PubChem CID170778301
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC Nametert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCn1cc(-c2cnc3cccc(C(F)(F)F)c3n2)cn1
InChIInChI=1S/C23H28F3N5O2/c1-22(2,3)33-21(32)27-11-6-4-5-7-12-31-15-16(13-29-31)19-14-28-18-10-8-9-17(20(18)30-19)23(24,25)26/h8-10,13-15H,4-7,11-12H2,1-3H3,(H,27,32)
InChIKeyZUFLKVSMVRIFDW-UHFFFAOYSA-N
XLogP5.60
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate (CID 170778301) is tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCn1cc(-c2cnc3cccc(C(F)(F)F)c3n2)cn1.
What is the InChIKey of tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate?
The InChIKey is ZUFLKVSMVRIFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c1-22(2,3)33-21(32)27-11-6-4-5-7-12-31-15-16(13-29-31)19-14-28-18-10-8-9-17(20(18)30-19)23(24,25)26/h8-10,13-15H,4-7,11-12H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate?
tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate has a molecular weight of 463.50 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-[8-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate is sourced from PubChem (CID 170778301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).