5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one

C27H22F4N2O3 — CID 118116258

IUPAC5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NCc2c(F)cccc2F)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C27H22F4N2O3/c1-3-35-26-13-27(34)33(2)15-20(26)18-12-17(32-14-19-21(29)5-4-6-22(19)30)8-10-24(18)36-25-9-7-16(28)11-23(25)31/h4-13,15,32H,3,14H2,1-2H3
InChIKeyPJAKBPZGEIRJQD-UHFFFAOYSA-N
MW498.48 g/mol
LogP6.41
Rot. Bonds8

About 5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one

5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one (PubChem CID 118116258) has the molecular formula C27H22F4N2O3 and a molecular weight of 498.48 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one
PubChem CID118116258
Molecular FormulaC27H22F4N2O3
Molecular Weight498.48 g/mol
Exact Mass498.16
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NCc2c(F)cccc2F)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C27H22F4N2O3/c1-3-35-26-13-27(34)33(2)15-20(26)18-12-17(32-14-19-21(29)5-4-6-22(19)30)8-10-24(18)36-25-9-7-16(28)11-23(25)31/h4-13,15,32H,3,14H2,1-2H3
InChIKeyPJAKBPZGEIRJQD-UHFFFAOYSA-N
XLogP6.41
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one with MolForge

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Related Compounds

N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)phenyl]ethanesulfonamide
CID 90018193
1-(4-{2-[Benzyl(methyl)amino]ethoxy}phenyl)-4-(benzyloxy)pyridin-2(1H)-one
CID 53321223
N-[3-Benzyl-4-(3-isopropylamino-propoxy)-phenyl]-propionamide
CID 10316137
N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-4-phenylmethoxy-3-pyridinyl)phenyl]ethanesulfonamide
CID 168290328
N-(3-{1-[4-(3,4-difluorophenoxy)benzyl]-4-piperidinyl}phenyl)-2-methylpropanamide
CID 10183297
N-[3-Allyl-4-(3-isopropylamino-propoxy)-phenyl]-acetamide
CID 10493732
N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-6-oxo-4-(2,2,2-trifluoroethoxy)pyridin-3-yl]phenyl]ethanesulfonamide
CID 90017358
N-(cyclopropylmethyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)phenyl]ethanesulfonamide
CID 118116651
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-3-phenylpropanamide
CID 118117152
N-{2-[(2-fluorobenzyl)oxy]benzyl}-3-methylaniline
CID 893345
(4-Ethoxyphenyl){2-[(3-fluorobenzyl)oxy]benzyl}amine hydrochloride
CID 2943134

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one (CID 118116258) is 5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one is CCOc1cc(=O)n(C)cc1-c1cc(NCc2c(F)cccc2F)ccc1Oc1ccc(F)cc1F.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one?
The InChIKey is PJAKBPZGEIRJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N2O3/c1-3-35-26-13-27(34)33(2)15-20(26)18-12-17(32-14-19-21(29)5-4-6-22(19)30)8-10-24(18)36-25-9-7-16(28)11-23(25)31/h4-13,15,32H,3,14H2,1-2H3.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one has a molecular weight of 498.48 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-[(2,6-difluorophenyl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one is sourced from PubChem (CID 118116258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).