[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone

C21H23F3N4O2 — CID 138643072

IUPAC[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)(C4CNCCN4)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C21H23F3N4O2/c1-12-2-5-16(15(23)8-12)27-19-13(3-4-14(22)18(19)24)20(29)28-10-21(30,11-28)17-9-25-6-7-26-17/h2-5,8,17,25-27,30H,6-7,9-11H2,1H3
InChIKeyOQEXIGSFXKWYHO-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.90
Rot. Bonds4

About [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone (PubChem CID 138643072) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone
PubChem CID138643072
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)(C4CNCCN4)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C21H23F3N4O2/c1-12-2-5-16(15(23)8-12)27-19-13(3-4-14(22)18(19)24)20(29)28-10-21(30,11-28)17-9-25-6-7-26-17/h2-5,8,17,25-27,30H,6-7,9-11H2,1H3
InChIKeyOQEXIGSFXKWYHO-UHFFFAOYSA-N
XLogP1.90
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
CID 129230479
[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-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]azetidin-1-yl]methanone
CID 143442324
[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143442205
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone
CID 123844357
[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 123883567
[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143702293
[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-methylanilino)phenyl]-[3-hydroxy-3-[(3-methylsulfanylpropylamino)methyl]azetidin-1-yl]methanone
CID 143702229
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone
CID 68513262

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone?
The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone (CID 138643072) is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone.
What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone?
The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone is Cc1ccc(Nc2c(C(=O)N3CC(O)(C4CNCCN4)C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone?
The InChIKey is OQEXIGSFXKWYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-12-2-5-16(15(23)8-12)27-19-13(3-4-14(22)18(19)24)20(29)28-10-21(30,11-28)17-9-25-6-7-26-17/h2-5,8,17,25-27,30H,6-7,9-11H2,1H3.
What are the key properties of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone?
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone has a molecular weight of 420.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone is sourced from PubChem (CID 138643072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).