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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Related Compounds

tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]propyl]carbamate
CID 6889380
(E)-tert-butyl (3-oxo-3-(2-(quinoxalin-6-ylmethylene)hydrazinyl)propyl)carbamate
CID 6889765
(S,E)-tert-butyl (3-methyl-1-oxo-1-(2-(quinoxalin-5-ylmethylene)hydrazinyl)butan-2-yl)carbamate
CID 6881426
(S,E)-tert-butyl (1-oxo-1-(2-(quinoxalin-5-ylmethylene)hydrazinyl)propan-2-yl)carbamate
CID 9702369
1-[2-Fluoro-3-(trifluoromethyl)phenyl]-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea
CID 164618807
1-[3-(1-Methylpyrazol-3-yl)quinoxalin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 164612390
1-(4-Fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea
CID 164615823
tert-butyl((S)-1-(4-(1-(difluoromethyl)-4-((R)-2-methylbut-3-enamido)-1H-pyrazol-5-yl)pyridin-2-yl)but-3-en-1-yl)carbamate
CID 131746981
2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)-N-(quinolin-3-yl)acetamide
CID 867904
tert-butyl ((R)-1-(4-(((R)-1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)pyrrolidin-3-yl)carbamate
CID 171658471
N-[1-[1-(1-quinoxalin-6-ylethyl)piperidin-4-yl]pyrazol-4-yl]acetamide
CID 130366569
1-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(5-quinoxalinylmethyl)methanamine
CID 56900878

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).