methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

C27H28F3N3O5 — CID 150662280

IUPACmethyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
SMILESCOC(=O)N1C=C(c2ccccc2)N(C(Cc2ccccc2)(NC(C)=O)C(=O)C(F)(F)F)C(=O)C1C(C)C
InChIInChI=1S/C27H28F3N3O5/c1-17(2)22-23(35)33(21(16-32(22)25(37)38-4)20-13-9-6-10-14-20)26(31-18(3)34,24(36)27(28,29)30)15-19-11-7-5-8-12-19/h5-14,16-17,22H,15H2,1-4H3,(H,31,34)
InChIKeyJEDBRIQBTCLCSI-UHFFFAOYSA-N
MW531.53 g/mol
LogP4.13
Rot. Bonds7

About methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (PubChem CID 150662280) has the molecular formula C27H28F3N3O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
PubChem CID150662280
Molecular FormulaC27H28F3N3O5
Molecular Weight531.53 g/mol
Exact Mass531.20
IUPAC Namemethyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
SMILESCOC(=O)N1C=C(c2ccccc2)N(C(Cc2ccccc2)(NC(C)=O)C(=O)C(F)(F)F)C(=O)C1C(C)C
InChIInChI=1S/C27H28F3N3O5/c1-17(2)22-23(35)33(21(16-32(22)25(37)38-4)20-13-9-6-10-14-20)26(31-18(3)34,24(36)27(28,29)30)15-19-11-7-5-8-12-19/h5-14,16-17,22H,15H2,1-4H3,(H,31,34)
InChIKeyJEDBRIQBTCLCSI-UHFFFAOYSA-N
XLogP4.13
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[1-(2,2-dimethylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
CID 151547848
N-[2-(1-acetyl-2-cyclohexyl-3-oxo-5-phenyl-2H-pyrazin-4-yl)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
CID 151531784
propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate
CID 151135802
N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 67551819
N-[(2S)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-oxo-2-[(2R)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]-3-phenylpropan-2-yl]acetamide
CID 152550962
ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 151784187
methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate
CID 86759893
2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide
CID 22736137
N-[(2S)-2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide
CID 151166410
N-[(2S)-2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(4,5-dihydro-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide
CID 150682020
N-[(2S)-1-hydroxy-2-[1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide
CID 151050685
N-[(2S)-1-cyano-1-hydroxy-2-[(2R)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide
CID 152701262

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The IUPAC name of methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (CID 150662280) is methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is COC(=O)N1C=C(c2ccccc2)N(C(Cc2ccccc2)(NC(C)=O)C(=O)C(F)(F)F)C(=O)C1C(C)C.
What is the InChIKey of methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The InChIKey is JEDBRIQBTCLCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5/c1-17(2)22-23(35)33(21(16-32(22)25(37)38-4)20-13-9-6-10-14-20)26(31-18(3)34,24(36)27(28,29)30)15-19-11-7-5-8-12-19/h5-14,16-17,22H,15H2,1-4H3,(H,31,34).
What are the key properties of methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate has a molecular weight of 531.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-acetamido-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 150662280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).