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

C26H32F3N3O2 — CID 143442205

IUPAC[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)(CNC4CCCCCCC4)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C26H32F3N3O2/c1-17-9-12-22(21(28)13-17)31-24-19(10-11-20(27)23(24)29)25(33)32-15-26(34,16-32)14-30-18-7-5-3-2-4-6-8-18/h9-13,18,30-31,34H,2-8,14-16H2,1H3
InChIKeyBJCGAJPZGFIBNZ-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.05
Rot. Bonds6

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

[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone (PubChem CID 143442205) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is [3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone.

Molecular Properties

Compound Name[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
PubChem CID143442205
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)(CNC4CCCCCCC4)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C26H32F3N3O2/c1-17-9-12-22(21(28)13-17)31-24-19(10-11-20(27)23(24)29)25(33)32-15-26(34,16-32)14-30-18-7-5-3-2-4-6-8-18/h9-13,18,30-31,34H,2-8,14-16H2,1H3
InChIKeyBJCGAJPZGFIBNZ-UHFFFAOYSA-N
XLogP5.05
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[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-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-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone?
The IUPAC name of [3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone (CID 143442205) is [3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone.
What is the SMILES notation for [3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone?
The canonical SMILES for [3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone is Cc1ccc(Nc2c(C(=O)N3CC(O)(CNC4CCCCCCC4)C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of [3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone?
The InChIKey is BJCGAJPZGFIBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c1-17-9-12-22(21(28)13-17)31-24-19(10-11-20(27)23(24)29)25(33)32-15-26(34,16-32)14-30-18-7-5-3-2-4-6-8-18/h9-13,18,30-31,34H,2-8,14-16H2,1H3.
What are the key properties of [3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone?
[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone has a molecular weight of 475.56 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone is sourced from PubChem (CID 143442205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).