ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

C21H21F7N2O4 — CID 159579274

IUPACethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESCCOC(=O)C(C=O)CC(F)(F)F.O=c1[nH]c(CCc2ccc(F)cc2)ncc1CC(F)(F)F
InChIInChI=1S/C14H12F4N2O.C7H9F3O3/c15-11-4-1-9(2-5-11)3-6-12-19-8-10(13(21)20-12)7-14(16,17)18;1-2-13-6(12)5(4-11)3-7(8,9)10/h1-2,4-5,8H,3,6-7H2,(H,19,20,21);4-5H,2-3H2,1H3
InChIKeyMIUPHBVATHUZIW-UHFFFAOYSA-N
MW498.40 g/mol
LogP4.12
Rot. Bonds8

About ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 159579274) has the molecular formula C21H21F7N2O4 and a molecular weight of 498.40 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID159579274
Molecular FormulaC21H21F7N2O4
Molecular Weight498.40 g/mol
Exact Mass498.14
IUPAC Nameethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESCCOC(=O)C(C=O)CC(F)(F)F.O=c1[nH]c(CCc2ccc(F)cc2)ncc1CC(F)(F)F
InChIInChI=1S/C14H12F4N2O.C7H9F3O3/c15-11-4-1-9(2-5-11)3-6-12-19-8-10(13(21)20-12)7-14(16,17)18;1-2-13-6(12)5(4-11)3-7(8,9)10/h1-2,4-5,8H,3,6-7H2,(H,19,20,21);4-5H,2-3H2,1H3
InChIKeyMIUPHBVATHUZIW-UHFFFAOYSA-N
XLogP4.12
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,4,4-trifluoro-2-formylbutanoate
CID 10997959
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 159864878
ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate
CID 91146657
2-[2-(4-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-1H-pyrimidin-6-one
CID 142695972
3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 84666763
methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate
CID 175668864
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 18768448
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate
CID 139937367

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 159579274) is ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is CCOC(=O)C(C=O)CC(F)(F)F.O=c1[nH]c(CCc2ccc(F)cc2)ncc1CC(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is MIUPHBVATHUZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O.C7H9F3O3/c15-11-4-1-9(2-5-11)3-6-12-19-8-10(13(21)20-12)7-14(16,17)18;1-2-13-6(12)5(4-11)3-7(8,9)10/h1-2,4-5,8H,3,6-7H2,(H,19,20,21);4-5H,2-3H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 498.40 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-formylbutanoate;2-[2-(4-fluorophenyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 159579274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).