[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone

C27H28F3N3O3 — CID 143702038

IUPAC[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)(CNC(CO)Cc4ccccc4)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C27H28F3N3O3/c1-17-7-10-23(22(29)11-17)32-25-20(8-9-21(28)24(25)30)26(35)33-15-27(36,16-33)14-31-19(13-34)12-18-5-3-2-4-6-18/h2-11,19,31-32,34,36H,12-16H2,1H3
InChIKeyIOQBHNFSKJEGMR-UHFFFAOYSA-N
MW499.53 g/mol
LogP3.54
Rot. Bonds9

About [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone (PubChem CID 143702038) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone
PubChem CID143702038
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)(CNC(CO)Cc4ccccc4)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C27H28F3N3O3/c1-17-7-10-23(22(29)11-17)32-25-20(8-9-21(28)24(25)30)26(35)33-15-27(36,16-33)14-31-19(13-34)12-18-5-3-2-4-6-18/h2-11,19,31-32,34,36H,12-16H2,1H3
InChIKeyIOQBHNFSKJEGMR-UHFFFAOYSA-N
XLogP3.54
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone with MolForge

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Related Compounds

[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-[(3,3,3-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
[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-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
CID 143442411
[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
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3-methylsulfanylpropylamino)methyl]azetidin-1-yl]methanone;ethane
CID 143702228
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]azetidin-1-yl]methanone
CID 143442324
[(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-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane
CID 143442384

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone?
The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone (CID 143702038) is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone.
What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone?
The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone is Cc1ccc(Nc2c(C(=O)N3CC(O)(CNC(CO)Cc4ccccc4)C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone?
The InChIKey is IOQBHNFSKJEGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-17-7-10-23(22(29)11-17)32-25-20(8-9-21(28)24(25)30)26(35)33-15-27(36,16-33)14-31-19(13-34)12-18-5-3-2-4-6-18/h2-11,19,31-32,34,36H,12-16H2,1H3.
What are the key properties of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone?
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone has a molecular weight of 499.53 g/mol, XLogP of 3.54, 9 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-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 143702038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).