3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide

C16H20ClFN2O2 — CID 67774174

IUPAC3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(Cl)c1)C(CN1CC(O)C1)C1CC1
InChIInChI=1S/C16H20ClFN2O2/c1-19(16(22)11-4-5-14(18)13(17)6-11)15(10-2-3-10)9-20-7-12(21)8-20/h4-6,10,12,15,21H,2-3,7-9H2,1H3
InChIKeyLBERWXVGNPBRDM-UHFFFAOYSA-N
MW326.80 g/mol
LogP2.01
Rot. Bonds5

About 3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide

3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide (PubChem CID 67774174) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is 3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
PubChem CID67774174
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Name3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(Cl)c1)C(CN1CC(O)C1)C1CC1
InChIInChI=1S/C16H20ClFN2O2/c1-19(16(22)11-4-5-14(18)13(17)6-11)15(10-2-3-10)9-20-7-12(21)8-20/h4-6,10,12,15,21H,2-3,7-9H2,1H3
InChIKeyLBERWXVGNPBRDM-UHFFFAOYSA-N
XLogP2.01
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
CID 57345483
3-chloro-N-[1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
CID 67773815
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
N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N,3-dimethylbenzamide
CID 67772346
4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide
CID 67773636
N-[2-(azetidin-1-yl)-1-cyclopropylethyl]-4-chloro-N-methylbenzamide
CID 67775255
4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide
CID 67774502
N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-methoxy-N,3-dimethylbenzamide
CID 67772342
4-chloro-N-[1-(3-hydroxyazetidin-1-yl)propan-2-yl]-N-methylbenzamide
CID 67773383
4-chloro-3-fluoro-N-[4-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide
CID 67812355
3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide
CID 57345466

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide?
The IUPAC name of 3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide (CID 67774174) is 3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)c(Cl)c1)C(CN1CC(O)C1)C1CC1.
What is the InChIKey of 3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide?
The InChIKey is LBERWXVGNPBRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c1-19(16(22)11-4-5-14(18)13(17)6-11)15(10-2-3-10)9-20-7-12(21)8-20/h4-6,10,12,15,21H,2-3,7-9H2,1H3.
What are the key properties of 3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide?
3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide has a molecular weight of 326.80 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 67774174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).