1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

C23H22F3NO4 — CID 46911147

IUPAC1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCOc1cc(-n2ccc(-c3ccc(C(F)(F)F)cc3)cc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C23H22F3NO4/c1-22(2,29)14-31-19-9-8-18(13-20(19)30-3)27-11-10-16(12-21(27)28)15-4-6-17(7-5-15)23(24,25)26/h4-13,29H,14H2,1-3H3
InChIKeyHDLPZLIRDMOMBU-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.68
Rot. Bonds6

About 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (PubChem CID 46911147) has the molecular formula C23H22F3NO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
PubChem CID46911147
Molecular FormulaC23H22F3NO4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCOc1cc(-n2ccc(-c3ccc(C(F)(F)F)cc3)cc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C23H22F3NO4/c1-22(2,29)14-31-19-9-8-18(13-20(19)30-3)27-11-10-16(12-21(27)28)15-4-6-17(7-5-15)23(24,25)26/h4-13,29H,14H2,1-3H3
InChIKeyHDLPZLIRDMOMBU-UHFFFAOYSA-N
XLogP4.68
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (CID 46911147) is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is COc1cc(-n2ccc(-c3ccc(C(F)(F)F)cc3)cc2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The InChIKey is HDLPZLIRDMOMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4/c1-22(2,29)14-31-19-9-8-18(13-20(19)30-3)27-11-10-16(12-21(27)28)15-4-6-17(7-5-15)23(24,25)26/h4-13,29H,14H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one has a molecular weight of 433.43 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is sourced from PubChem (CID 46911147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).