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

C24H28F3N3O2 — CID 123276242

IUPAC[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone
SMILESCCc1ccc(Nc2c(C(=O)N3CC(O)(C4CCCCN4C)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C24H28F3N3O2/c1-3-15-7-10-19(18(26)12-15)28-22-16(8-9-17(25)21(22)27)23(31)30-13-24(32,14-30)20-6-4-5-11-29(20)2/h7-10,12,20,28,32H,3-6,11,13-14H2,1-2H3
InChIKeyDBNMZXQFNXPOBN-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.08
Rot. Bonds5

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

[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone (PubChem CID 123276242) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone
PubChem CID123276242
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone
SMILESCCc1ccc(Nc2c(C(=O)N3CC(O)(C4CCCCN4C)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C24H28F3N3O2/c1-3-15-7-10-19(18(26)12-15)28-22-16(8-9-17(25)21(22)27)23(31)30-13-24(32,14-30)20-6-4-5-11-29(20)2/h7-10,12,20,28,32H,3-6,11,13-14H2,1-2H3
InChIKeyDBNMZXQFNXPOBN-UHFFFAOYSA-N
XLogP4.08
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone
CID 143702091
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 123208818
[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-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
[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-hydroxy-3-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 155054539
[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-hydroxy-3-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]azetidin-1-yl]methanone
CID 143442324
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone
CID 138643072

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone?
The IUPAC name of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone (CID 123276242) is [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone?
The canonical SMILES for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone is CCc1ccc(Nc2c(C(=O)N3CC(O)(C4CCCCN4C)C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone?
The InChIKey is DBNMZXQFNXPOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-3-15-7-10-19(18(26)12-15)28-22-16(8-9-17(25)21(22)27)23(31)30-13-24(32,14-30)20-6-4-5-11-29(20)2/h7-10,12,20,28,32H,3-6,11,13-14H2,1-2H3.
What are the key properties of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone?
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone has a molecular weight of 447.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 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-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 123276242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).