methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate

C15H19F3N2O3 — CID 59411175

IUPACmethyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C15H19F3N2O3/c1-23-14(22)11(7-10-5-3-2-4-6-10)20-9-12(15(16,17)18)19-8-13(20)21/h8-11H,2-7H2,1H3/t11-/m0/s1
InChIKeyPIOWSKNWSLYPDK-NSHDSACASA-N
MW332.32 g/mol
LogP2.95
Rot. Bonds4

About methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate

methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate (PubChem CID 59411175) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
PubChem CID59411175
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Namemethyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C15H19F3N2O3/c1-23-14(22)11(7-10-5-3-2-4-6-10)20-9-12(15(16,17)18)19-8-13(20)21/h8-11H,2-7H2,1H3/t11-/m0/s1
InChIKeyPIOWSKNWSLYPDK-NSHDSACASA-N
XLogP2.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate (CID 59411175) is methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate is COC(=O)[C@H](CC1CCCCC1)n1cc(C(F)(F)F)ncc1=O.
What is the InChIKey of methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
The InChIKey is PIOWSKNWSLYPDK-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-23-14(22)11(7-10-5-3-2-4-6-10)20-9-12(15(16,17)18)19-8-13(20)21/h8-11H,2-7H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate has a molecular weight of 332.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate is sourced from PubChem (CID 59411175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).