N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide

C22H25FN2O3 — CID 54651811

IUPACN-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C22H25FN2O3/c1-14(27)24(3)12-20-22(21(13-26)25(20)15(2)28)17-10-8-16(9-11-17)18-6-4-5-7-19(18)23/h4-11,20-22,26H,12-13H2,1-3H3/t20-,21+,22-/m1/s1
InChIKeyHLWYRRZQOIEKTJ-BHIFYINESA-N
MW384.45 g/mol
LogP2.65
Rot. Bonds5

About N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide

N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide (PubChem CID 54651811) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide
PubChem CID54651811
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC NameN-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C22H25FN2O3/c1-14(27)24(3)12-20-22(21(13-26)25(20)15(2)28)17-10-8-16(9-11-17)18-6-4-5-7-19(18)23/h4-11,20-22,26H,12-13H2,1-3H3/t20-,21+,22-/m1/s1
InChIKeyHLWYRRZQOIEKTJ-BHIFYINESA-N
XLogP2.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.65
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-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide (CID 54651811) is N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide is CC(=O)N(C)C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(C)=O.
What is the InChIKey of N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide?
The InChIKey is HLWYRRZQOIEKTJ-BHIFYINESA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-14(27)24(3)12-20-22(21(13-26)25(20)15(2)28)17-10-8-16(9-11-17)18-6-4-5-7-19(18)23/h4-11,20-22,26H,12-13H2,1-3H3/t20-,21+,22-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide?
N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide has a molecular weight of 384.45 g/mol, XLogP of 2.65, 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-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 54651811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).