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

C26H22F3N5O2 — CID 67041715

IUPACmethyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1
InChIInChI=1S/C26H22F3N5O2/c1-36-25(35)18-7-9-20-21(15-18)32-24(23(31-20)17-5-3-2-4-6-17)34-13-11-33(12-14-34)22-10-8-19(16-30-22)26(27,28)29/h2-10,15-16H,11-14H2,1H3
InChIKeyOYYBZCVYUYADEP-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.82
Rot. Bonds4

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

methyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate (PubChem CID 67041715) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is methyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate
PubChem CID67041715
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Namemethyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1
InChIInChI=1S/C26H22F3N5O2/c1-36-25(35)18-7-9-20-21(15-18)32-24(23(31-20)17-5-3-2-4-6-17)34-13-11-33(12-14-34)22-10-8-19(16-30-22)26(27,28)29/h2-10,15-16H,11-14H2,1H3
InChIKeyOYYBZCVYUYADEP-UHFFFAOYSA-N
XLogP4.82
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate (CID 67041715) is methyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1.
What is the InChIKey of methyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate?
The InChIKey is OYYBZCVYUYADEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-36-25(35)18-7-9-20-21(15-18)32-24(23(31-20)17-5-3-2-4-6-17)34-13-11-33(12-14-34)22-10-8-19(16-30-22)26(27,28)29/h2-10,15-16H,11-14H2,1H3.
What are the key properties of methyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate?
methyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate has a molecular weight of 493.49 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate is sourced from PubChem (CID 67041715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).