ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate

C18H28F2N2O3 — CID 139579929

IUPACethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(CCN(C)C)cc(C(F)F)c1=O
InChIInChI=1S/C18H28F2N2O3/c1-6-25-18(24)15(9-12(2)3)22-11-13(7-8-21(4)5)10-14(16(19)20)17(22)23/h10-12,15-16H,6-9H2,1-5H3
InChIKeyVAPLIEXJDUGCNI-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.04
Rot. Bonds9

About ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate

ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (PubChem CID 139579929) has the molecular formula C18H28F2N2O3 and a molecular weight of 358.43 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
PubChem CID139579929
Molecular FormulaC18H28F2N2O3
Molecular Weight358.43 g/mol
Exact Mass358.21
IUPAC Nameethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(CCN(C)C)cc(C(F)F)c1=O
InChIInChI=1S/C18H28F2N2O3/c1-6-25-18(24)15(9-12(2)3)22-11-13(7-8-21(4)5)10-14(16(19)20)17(22)23/h10-12,15-16H,6-9H2,1-5H3
InChIKeyVAPLIEXJDUGCNI-UHFFFAOYSA-N
XLogP3.04
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (CID 139579929) is ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)n1cc(CCN(C)C)cc(C(F)F)c1=O.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The InChIKey is VAPLIEXJDUGCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O3/c1-6-25-18(24)15(9-12(2)3)22-11-13(7-8-21(4)5)10-14(16(19)20)17(22)23/h10-12,15-16H,6-9H2,1-5H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate has a molecular weight of 358.43 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is sourced from PubChem (CID 139579929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).