N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide

C21H23FN2O3 — CID 54651791

IUPACN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide
SMILESCC(=O)N1[C@H](CN(C)C(=O)c2ccccc2F)[C@@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C21H23FN2O3/c1-14(26)24-18(20(19(24)13-25)15-8-4-3-5-9-15)12-23(2)21(27)16-10-6-7-11-17(16)22/h3-11,18-20,25H,12-13H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyATRGBFQTEIUFSL-HSALFYBXSA-N
MW370.42 g/mol
LogP2.27
Rot. Bonds5

About N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide

N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide (PubChem CID 54651791) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide
PubChem CID54651791
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC NameN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide
SMILESCC(=O)N1[C@H](CN(C)C(=O)c2ccccc2F)[C@@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C21H23FN2O3/c1-14(26)24-18(20(19(24)13-25)15-8-4-3-5-9-15)12-23(2)21(27)16-10-6-7-11-17(16)22/h3-11,18-20,25H,12-13H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyATRGBFQTEIUFSL-HSALFYBXSA-N
XLogP2.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide (CID 54651791) is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide is CC(=O)N1[C@H](CN(C)C(=O)c2ccccc2F)[C@@H](c2ccccc2)[C@@H]1CO.
What is the InChIKey of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide?
The InChIKey is ATRGBFQTEIUFSL-HSALFYBXSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-14(26)24-18(20(19(24)13-25)15-8-4-3-5-9-15)12-23(2)21(27)16-10-6-7-11-17(16)22/h3-11,18-20,25H,12-13H2,1-2H3/t18-,19+,20-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide?
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide has a molecular weight of 370.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 54651791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).