3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide

C18H26F2N2O2 — CID 67774102

IUPAC3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide
SMILESCCCC[C@@H](CN1CC(O)C1)N(C)C(=O)c1cccc(C(F)F)c1
InChIInChI=1S/C18H26F2N2O2/c1-3-4-8-15(10-22-11-16(23)12-22)21(2)18(24)14-7-5-6-13(9-14)17(19)20/h5-7,9,15-17,23H,3-4,8,10-12H2,1-2H3/t15-/m0/s1
InChIKeyNHJFXPCWYHBFPR-HNNXBMFYSA-N
MW340.41 g/mol
LogP2.93
Rot. Bonds8

About 3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide

3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide (PubChem CID 67774102) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide
PubChem CID67774102
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Name3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide
SMILESCCCC[C@@H](CN1CC(O)C1)N(C)C(=O)c1cccc(C(F)F)c1
InChIInChI=1S/C18H26F2N2O2/c1-3-4-8-15(10-22-11-16(23)12-22)21(2)18(24)14-7-5-6-13(9-14)17(19)20/h5-7,9,15-17,23H,3-4,8,10-12H2,1-2H3/t15-/m0/s1
InChIKeyNHJFXPCWYHBFPR-HNNXBMFYSA-N
XLogP2.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide
CID 67772910
2,5-difluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide
CID 67774372
4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide
CID 57345461
4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride
CID 67773350
4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide
CID 67774502
3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide
CID 57345466
4-chloro-N-[1-(3-hydroxyazetidin-1-yl)propan-2-yl]-N-methylbenzamide
CID 67773383
1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274
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
N-butyl-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]benzamide
CID 57211752
4-chloro-3-fluoro-N-[4-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide
CID 67812355
3-azabicyclo[3.1.0]hexan-3-yl-[3-(difluoromethyl)phenyl]methanone
CID 168961119

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide?
The IUPAC name of 3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide (CID 67774102) is 3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide is CCCC[C@@H](CN1CC(O)C1)N(C)C(=O)c1cccc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide?
The InChIKey is NHJFXPCWYHBFPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-3-4-8-15(10-22-11-16(23)12-22)21(2)18(24)14-7-5-6-13(9-14)17(19)20/h5-7,9,15-17,23H,3-4,8,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide?
3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide has a molecular weight of 340.41 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 67774102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).