butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate

C29H28F3N5O2 — CID 123757050

IUPACbutyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1
InChIInChI=1S/C29H28F3N5O2/c1-2-3-17-39-28(38)21-9-11-23-24(18-21)35-27(26(34-23)20-7-5-4-6-8-20)37-15-13-36(14-16-37)25-12-10-22(19-33-25)29(30,31)32/h4-12,18-19H,2-3,13-17H2,1H3
InChIKeyCHZOBKSZZVJEFR-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.99
Rot. Bonds7

About butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate

butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate (PubChem CID 123757050) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate
PubChem CID123757050
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC Namebutyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1
InChIInChI=1S/C29H28F3N5O2/c1-2-3-17-39-28(38)21-9-11-23-24(18-21)35-27(26(34-23)20-7-5-4-6-8-20)37-15-13-36(14-16-37)25-12-10-22(19-33-25)29(30,31)32/h4-12,18-19H,2-3,13-17H2,1H3
InChIKeyCHZOBKSZZVJEFR-UHFFFAOYSA-N
XLogP5.99
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate with MolForge

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Related Compounds

Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Ethyl 3-phenylquinoxaline-6-carboxylate
CID 4641052
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
4-(2-Quinoxalinylamino)benzoic acid ethyl ester
CID 1482857
Methyl 3-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)benzoate
CID 58547203
Ethyl 4-(4-fluorophenyl)imidazo[1,2-a]quinoxaline-7-carboxylate
CID 4264794
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate
CID 134146336
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
CID 134154720
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 134157892
Ethyl 4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137648104
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156018983
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156019572

Frequently Asked Questions

What is the IUPAC name of butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate?
The IUPAC name of butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate (CID 123757050) is butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate.
What is the SMILES notation for butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate?
The canonical SMILES for butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate is CCCCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1.
What is the InChIKey of butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate?
The InChIKey is CHZOBKSZZVJEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-2-3-17-39-28(38)21-9-11-23-24(18-21)35-27(26(34-23)20-7-5-4-6-8-20)37-15-13-36(14-16-37)25-12-10-22(19-33-25)29(30,31)32/h4-12,18-19H,2-3,13-17H2,1H3.
What are the key properties of butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate?
butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate has a molecular weight of 535.57 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate is sourced from PubChem (CID 123757050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).