[2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate

C18H19FN2O3 — CID 75456562

IUPAC[2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCN(C)c1cc(COC(=O)CCC(=O)c2ccc(F)cc2)ccn1
InChIInChI=1S/C18H19FN2O3/c1-21(2)17-11-13(9-10-20-17)12-24-18(23)8-7-16(22)14-3-5-15(19)6-4-14/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyFVDOTSQUZAXYTM-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.99
Rot. Bonds7

About [2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate

[2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 75456562) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is [2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID75456562
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name[2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCN(C)c1cc(COC(=O)CCC(=O)c2ccc(F)cc2)ccn1
InChIInChI=1S/C18H19FN2O3/c1-21(2)17-11-13(9-10-20-17)12-24-18(23)8-7-16(22)14-3-5-15(19)6-4-14/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyFVDOTSQUZAXYTM-UHFFFAOYSA-N
XLogP2.99
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate (CID 75456562) is [2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate is CN(C)c1cc(COC(=O)CCC(=O)c2ccc(F)cc2)ccn1.
What is the InChIKey of [2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is FVDOTSQUZAXYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-21(2)17-11-13(9-10-20-17)12-24-18(23)8-7-16(22)14-3-5-15(19)6-4-14/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of [2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate?
[2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 330.36 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-4-pyridinyl]methyl 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 75456562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).