[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone

C24H28F3N3O2 — CID 123883567

IUPAC[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)(CNC4CCCCC4)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C24H28F3N3O2/c1-15-7-10-20(19(26)11-15)29-22-17(8-9-18(25)21(22)27)23(31)30-13-24(32,14-30)12-28-16-5-3-2-4-6-16/h7-11,16,28-29,32H,2-6,12-14H2,1H3
InChIKeyZATVNHAIZMKPHP-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.27
Rot. Bonds6

About [3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone

[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone (PubChem CID 123883567) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is [3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone.

Molecular Properties

Compound Name[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
PubChem CID123883567
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)(CNC4CCCCC4)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C24H28F3N3O2/c1-15-7-10-20(19(26)11-15)29-22-17(8-9-18(25)21(22)27)23(31)30-13-24(32,14-30)12-28-16-5-3-2-4-6-16/h7-11,16,28-29,32H,2-6,12-14H2,1H3
InChIKeyZATVNHAIZMKPHP-UHFFFAOYSA-N
XLogP4.27
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[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-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]azetidin-1-yl]methanone
CID 143442324
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone
CID 143702298
[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-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
CID 143442411
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone
CID 123844357
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone
CID 123973130
[(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium
CID 143702358
[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-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone
CID 123860930
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane
CID 143442384
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3-methylsulfanylpropylamino)methyl]azetidin-1-yl]methanone;ethane
CID 143702228

Frequently Asked Questions

What is the IUPAC name of [3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone?
The IUPAC name of [3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone (CID 123883567) is [3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone.
What is the SMILES notation for [3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone?
The canonical SMILES for [3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone is Cc1ccc(Nc2c(C(=O)N3CC(O)(CNC4CCCCC4)C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of [3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone?
The InChIKey is ZATVNHAIZMKPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-15-7-10-20(19(26)11-15)29-22-17(8-9-18(25)21(22)27)23(31)30-13-24(32,14-30)12-28-16-5-3-2-4-6-16/h7-11,16,28-29,32H,2-6,12-14H2,1H3.
What are the key properties of [3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone?
[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone has a molecular weight of 447.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone is sourced from PubChem (CID 123883567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).