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

C23H26F3N3O3 — CID 123984235

IUPAC[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
SMILESCCc1ccc(Nc2c(C(=O)N3CC(O)(CN4CCOCC4)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C23H26F3N3O3/c1-2-15-3-6-19(18(25)11-15)27-21-16(4-5-17(24)20(21)26)22(30)29-13-23(31,14-29)12-28-7-9-32-10-8-28/h3-6,11,27,31H,2,7-10,12-14H2,1H3
InChIKeyHDOAOBVNLDHWOP-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.93
Rot. Bonds6

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

[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone (PubChem CID 123984235) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
PubChem CID123984235
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
SMILESCCc1ccc(Nc2c(C(=O)N3CC(O)(CN4CCOCC4)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C23H26F3N3O3/c1-2-15-3-6-19(18(25)11-15)27-21-16(4-5-17(24)20(21)26)22(30)29-13-23(31,14-29)12-28-7-9-32-10-8-28/h3-6,11,27,31H,2,7-10,12-14H2,1H3
InChIKeyHDOAOBVNLDHWOP-UHFFFAOYSA-N
XLogP2.93
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone
CID 123880253
[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
[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143702293
[3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone
CID 155090261
[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-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
CID 143442411
[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-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
CID 151479405

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone?
The IUPAC name of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone (CID 123984235) is [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone?
The canonical SMILES for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone is CCc1ccc(Nc2c(C(=O)N3CC(O)(CN4CCOCC4)C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone?
The InChIKey is HDOAOBVNLDHWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-2-15-3-6-19(18(25)11-15)27-21-16(4-5-17(24)20(21)26)22(30)29-13-23(31,14-29)12-28-7-9-32-10-8-28/h3-6,11,27,31H,2,7-10,12-14H2,1H3.
What are the key properties of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone?
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone has a molecular weight of 449.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 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-(morpholin-4-ylmethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 123984235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).