ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate

C15H14F6N2O4 — CID 7745671

IUPACethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)[C@@H](C(C)=O)C(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14F6N2O4/c1-3-27-12(26)10(8(2)24)13(14(16,17)18,15(19,20)21)23-11(25)9-5-4-6-22-7-9/h4-7,10H,3H2,1-2H3,(H,23,25)/t10-/m1/s1
InChIKeyMVRKKFNBRPIEIB-SNVBAGLBSA-N
MW400.28 g/mol
LogP2.44
Rot. Bonds6

About ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate

ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate (PubChem CID 7745671) has the molecular formula C15H14F6N2O4 and a molecular weight of 400.28 g/mol. Its IUPAC name is ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate
PubChem CID7745671
Molecular FormulaC15H14F6N2O4
Molecular Weight400.28 g/mol
Exact Mass400.09
IUPAC Nameethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)[C@@H](C(C)=O)C(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14F6N2O4/c1-3-27-12(26)10(8(2)24)13(14(16,17)18,15(19,20)21)23-11(25)9-5-4-6-22-7-9/h4-7,10H,3H2,1-2H3,(H,23,25)/t10-/m1/s1
InChIKeyMVRKKFNBRPIEIB-SNVBAGLBSA-N
XLogP2.44
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate
CID 134392086
ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate
CID 5155959
ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
CID 4294357
ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
CID 159414829
N-[3-(aminomethyl)pentan-3-yl]pyridine-3-carboxamide
CID 63767262
ethyl (E)-3-(pyridine-3-carbonylamino)prop-2-enoate
CID 102078444
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
pyridine-3-carbohydrazide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 161305630
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
N-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
CID 91045435
2-amino-2-methyl-1-pyridin-3-ylpentan-1-one
CID 116557032
diethyl 2-(pyridine-3-carbonyl)butanedioate
CID 45039205

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate?
The IUPAC name of ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate (CID 7745671) is ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate is CCOC(=O)[C@@H](C(C)=O)C(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate?
The InChIKey is MVRKKFNBRPIEIB-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14F6N2O4/c1-3-27-12(26)10(8(2)24)13(14(16,17)18,15(19,20)21)23-11(25)9-5-4-6-22-7-9/h4-7,10H,3H2,1-2H3,(H,23,25)/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate?
ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate has a molecular weight of 400.28 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 7745671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).