N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide

C22H25FN2O3 — CID 54652398

IUPACN-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide
SMILESCCC(=O)N1[C@@H](CO)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CNC(C)=O
InChIInChI=1S/C22H25FN2O3/c1-3-21(28)25-19(12-24-14(2)27)22(20(25)13-26)17-6-4-15(5-7-17)16-8-10-18(23)11-9-16/h4-11,19-20,22,26H,3,12-13H2,1-2H3,(H,24,27)/t19-,20-,22-/m0/s1
InChIKeyQIJQIIIFPLFXFT-ONTIZHBOSA-N
MW384.45 g/mol
LogP2.69
Rot. Bonds6

About N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide

N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide (PubChem CID 54652398) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide
PubChem CID54652398
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC NameN-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide
SMILESCCC(=O)N1[C@@H](CO)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CNC(C)=O
InChIInChI=1S/C22H25FN2O3/c1-3-21(28)25-19(12-24-14(2)27)22(20(25)13-26)17-6-4-15(5-7-17)16-8-10-18(23)11-9-16/h4-11,19-20,22,26H,3,12-13H2,1-2H3,(H,24,27)/t19-,20-,22-/m0/s1
InChIKeyQIJQIIIFPLFXFT-ONTIZHBOSA-N
XLogP2.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide (CID 54652398) is N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide is CCC(=O)N1[C@@H](CO)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CNC(C)=O.
What is the InChIKey of N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide?
The InChIKey is QIJQIIIFPLFXFT-ONTIZHBOSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-3-21(28)25-19(12-24-14(2)27)22(20(25)13-26)17-6-4-15(5-7-17)16-8-10-18(23)11-9-16/h4-11,19-20,22,26H,3,12-13H2,1-2H3,(H,24,27)/t19-,20-,22-/m0/s1.
What are the key properties of N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide?
N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide has a molecular weight of 384.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide is sourced from PubChem (CID 54652398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).