4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide

C17H25FN2O2 — CID 57345449

IUPAC4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)[C@H](CN2CC(O)C2)C(C)C)ccc1F
InChIInChI=1S/C17H25FN2O2/c1-11(2)16(10-20-8-14(21)9-20)19(4)17(22)13-5-6-15(18)12(3)7-13/h5-7,11,14,16,21H,8-10H2,1-4H3/t16-/m1/s1
InChIKeyGAHPWXLXWUVMIV-MRXNPFEDSA-N
MW308.40 g/mol
LogP1.91
Rot. Bonds5

About 4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide

4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide (PubChem CID 57345449) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide
PubChem CID57345449
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)[C@H](CN2CC(O)C2)C(C)C)ccc1F
InChIInChI=1S/C17H25FN2O2/c1-11(2)16(10-20-8-14(21)9-20)19(4)17(22)13-5-6-15(18)12(3)7-13/h5-7,11,14,16,21H,8-10H2,1-4H3/t16-/m1/s1
InChIKeyGAHPWXLXWUVMIV-MRXNPFEDSA-N
XLogP1.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide (CID 57345449) is 4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide is Cc1cc(C(=O)N(C)[C@H](CN2CC(O)C2)C(C)C)ccc1F.
What is the InChIKey of 4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide?
The InChIKey is GAHPWXLXWUVMIV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-11(2)16(10-20-8-14(21)9-20)19(4)17(22)13-5-6-15(18)12(3)7-13/h5-7,11,14,16,21H,8-10H2,1-4H3/t16-/m1/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide?
4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide has a molecular weight of 308.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide is sourced from PubChem (CID 57345449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).