[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone

C21H23F3N2O4 — CID 123880253

IUPAC[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone
SMILESCCc1ccc(Nc2c(C(=O)N3CC(O)(COCCO)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C21H23F3N2O4/c1-2-13-3-6-17(16(23)9-13)25-19-14(4-5-15(22)18(19)24)20(28)26-10-21(29,11-26)12-30-8-7-27/h3-6,9,25,27,29H,2,7-8,10-12H2,1H3
InChIKeyOHSRIVFPROHCBO-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.61
Rot. Bonds8

About [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone

[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone (PubChem CID 123880253) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone
PubChem CID123880253
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone
SMILESCCc1ccc(Nc2c(C(=O)N3CC(O)(COCCO)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C21H23F3N2O4/c1-2-13-3-6-17(16(23)9-13)25-19-14(4-5-15(22)18(19)24)20(28)26-10-21(29,11-26)12-30-8-7-27/h3-6,9,25,27,29H,2,7-8,10-12H2,1H3
InChIKeyOHSRIVFPROHCBO-UHFFFAOYSA-N
XLogP2.61
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
CID 123984235
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone
CID 123837483
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone
CID 123276242
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 123208818
[3-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]methanone
CID 123681664
N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide
CID 123515474
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
CID 143442411
[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143702293
[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143442205
[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 123883567
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone
CID 143702298
3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone?
The IUPAC name of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone (CID 123880253) is [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone?
The canonical SMILES for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone is CCc1ccc(Nc2c(C(=O)N3CC(O)(COCCO)C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone?
The InChIKey is OHSRIVFPROHCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-2-13-3-6-17(16(23)9-13)25-19-14(4-5-15(22)18(19)24)20(28)26-10-21(29,11-26)12-30-8-7-27/h3-6,9,25,27,29H,2,7-8,10-12H2,1H3.
What are the key properties of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone?
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone has a molecular weight of 424.42 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 123880253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).