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

C23H26F3N3O2 — CID 123208818

IUPAC[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
SMILESCCc1ccc(Nc2c(C(=O)N3CC(O)(C4CCCCN4)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C23H26F3N3O2/c1-2-14-6-9-18(17(25)11-14)28-21-15(7-8-16(24)20(21)26)22(30)29-12-23(31,13-29)19-5-3-4-10-27-19/h6-9,11,19,27-28,31H,2-5,10,12-13H2,1H3
InChIKeyJHNYBAVNHOZQLW-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.74
Rot. Bonds5

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

[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone (PubChem CID 123208818) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
PubChem CID123208818
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
SMILESCCc1ccc(Nc2c(C(=O)N3CC(O)(C4CCCCN4)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C23H26F3N3O2/c1-2-14-6-9-18(17(25)11-14)28-21-15(7-8-16(24)20(21)26)22(30)29-12-23(31,13-29)19-5-3-4-10-27-19/h6-9,11,19,27-28,31H,2-5,10,12-13H2,1H3
InChIKeyJHNYBAVNHOZQLW-UHFFFAOYSA-N
XLogP3.74
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone
CID 123276242
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone
CID 138643072
[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 69102499
[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-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
CID 123984235
[2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
CID 129230479
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone
CID 123837483
[2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone
CID 166640206
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
CID 58222307
[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-[[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

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone?
The IUPAC name of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone (CID 123208818) is [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone.
What is the SMILES notation for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone?
The canonical SMILES for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone is CCc1ccc(Nc2c(C(=O)N3CC(O)(C4CCCCN4)C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone?
The InChIKey is JHNYBAVNHOZQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-2-14-6-9-18(17(25)11-14)28-21-15(7-8-16(24)20(21)26)22(30)29-12-23(31,13-29)19-5-3-4-10-27-19/h6-9,11,19,27-28,31H,2-5,10,12-13H2,1H3.
What are the key properties of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone?
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone has a molecular weight of 433.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone is sourced from PubChem (CID 123208818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).