3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one

C22H21BrF2N2O2 — CID 11454025

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one
SMILESCN(C)Cc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C22H21BrF2N2O2/c1-26(2)12-15-4-3-5-16(10-15)13-27-9-8-20(21(23)22(27)28)29-14-17-6-7-18(24)11-19(17)25/h3-11H,12-14H2,1-2H3
InChIKeyJEYVELKUHKYRAN-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.58
Rot. Bonds7

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one (PubChem CID 11454025) has the molecular formula C22H21BrF2N2O2 and a molecular weight of 463.32 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one
PubChem CID11454025
Molecular FormulaC22H21BrF2N2O2
Molecular Weight463.32 g/mol
Exact Mass462.08
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one
SMILESCN(C)Cc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C22H21BrF2N2O2/c1-26(2)12-15-4-3-5-16(10-15)13-27-9-8-20(21(23)22(27)28)29-14-17-6-7-18(24)11-19(17)25/h3-11H,12-14H2,1-2H3
InChIKeyJEYVELKUHKYRAN-UHFFFAOYSA-N
XLogP4.58
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one (CID 11454025) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one is CN(C)Cc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one?
The InChIKey is JEYVELKUHKYRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2N2O2/c1-26(2)12-15-4-3-5-16(10-15)13-27-9-8-20(21(23)22(27)28)29-14-17-6-7-18(24)11-19(17)25/h3-11H,12-14H2,1-2H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 463.32 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 11454025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).