3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide

C17H24F2N2O2 — CID 57345466

IUPAC3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide
SMILESCC[C@H](C)[C@@H](CN1CC(O)C1)N(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2N2O2/c1-4-11(2)16(10-21-8-13(22)9-21)20(3)17(23)12-5-6-14(18)15(19)7-12/h5-7,11,13,16,22H,4,8-10H2,1-3H3/t11-,16+/m0/s1
InChIKeyBACAAUUDVOTVDK-MEDUHNTESA-N
MW326.39 g/mol
LogP2.13
Rot. Bonds6

About 3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide

3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide (PubChem CID 57345466) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide
PubChem CID57345466
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide
SMILESCC[C@H](C)[C@@H](CN1CC(O)C1)N(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2N2O2/c1-4-11(2)16(10-21-8-13(22)9-21)20(3)17(23)12-5-6-14(18)15(19)7-12/h5-7,11,13,16,22H,4,8-10H2,1-3H3/t11-,16+/m0/s1
InChIKeyBACAAUUDVOTVDK-MEDUHNTESA-N
XLogP2.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide
CID 67772275
N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide
CID 161098228
4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide
CID 67774502
4-fluoro-N,3-dimethyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)benzamide
CID 77352384
4-chloro-N-[1-(3-hydroxyazetidin-1-yl)propan-2-yl]-N-methylbenzamide
CID 67773383
4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide
CID 67772635
4-chloro-3-fluoro-N-[4-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide
CID 67812355
3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
CID 67774174
3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide
CID 67773903
N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N,3-dimethylbenzamide
CID 67772346
3-chloro-N-[1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
CID 67773815
3-chloro-N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
CID 57345483

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide?
The IUPAC name of 3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide (CID 57345466) is 3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide?
The canonical SMILES for 3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide is CC[C@H](C)[C@@H](CN1CC(O)C1)N(C)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide?
The InChIKey is BACAAUUDVOTVDK-MEDUHNTESA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-4-11(2)16(10-21-8-13(22)9-21)20(3)17(23)12-5-6-14(18)15(19)7-12/h5-7,11,13,16,22H,4,8-10H2,1-3H3/t11-,16+/m0/s1.
What are the key properties of 3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide?
3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide has a molecular weight of 326.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 57345466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).