methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate

C15H12ClF3N2O3 — CID 66678867

IUPACmethyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(O[C@@H](C)C(F)(F)F)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H12ClF3N2O3/c1-8(15(17,18)19)24-13-12(9-3-5-10(16)6-4-9)21-11(7-20-13)14(22)23-2/h3-8H,1-2H3/t8-/m0/s1
InChIKeyABMNOOFYFCLHPI-QMMMGPOBSA-N
MW360.72 g/mol
LogP3.91
Rot. Bonds4

About methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate

methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate (PubChem CID 66678867) has the molecular formula C15H12ClF3N2O3 and a molecular weight of 360.72 g/mol. Its IUPAC name is methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate
PubChem CID66678867
Molecular FormulaC15H12ClF3N2O3
Molecular Weight360.72 g/mol
Exact Mass360.05
IUPAC Namemethyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(O[C@@H](C)C(F)(F)F)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H12ClF3N2O3/c1-8(15(17,18)19)24-13-12(9-3-5-10(16)6-4-9)21-11(7-20-13)14(22)23-2/h3-8H,1-2H3/t8-/m0/s1
InChIKeyABMNOOFYFCLHPI-QMMMGPOBSA-N
XLogP3.91
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate?
The IUPAC name of methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate (CID 66678867) is methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate is COC(=O)c1cnc(O[C@@H](C)C(F)(F)F)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate?
The InChIKey is ABMNOOFYFCLHPI-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12ClF3N2O3/c1-8(15(17,18)19)24-13-12(9-3-5-10(16)6-4-9)21-11(7-20-13)14(22)23-2/h3-8H,1-2H3/t8-/m0/s1.
What are the key properties of methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate?
methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate has a molecular weight of 360.72 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-chlorophenyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxylate is sourced from PubChem (CID 66678867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).