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

C21H23FN2O3 — CID 54652092

IUPACN-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C21H23FN2O3/c1-13(26)23-11-19-21(20(12-25)24(19)14(2)27)16-8-6-15(7-9-16)17-4-3-5-18(22)10-17/h3-10,19-21,25H,11-12H2,1-2H3,(H,23,26)/t19-,20+,21+/m1/s1
InChIKeyLKMXYQNMWFUTMA-HKBOAZHASA-N
MW370.42 g/mol
LogP2.30
Rot. Bonds5

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

N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide (PubChem CID 54652092) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide
PubChem CID54652092
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC NameN-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C21H23FN2O3/c1-13(26)23-11-19-21(20(12-25)24(19)14(2)27)16-8-6-15(7-9-16)17-4-3-5-18(22)10-17/h3-10,19-21,25H,11-12H2,1-2H3,(H,23,26)/t19-,20+,21+/m1/s1
InChIKeyLKMXYQNMWFUTMA-HKBOAZHASA-N
XLogP2.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide (CID 54652092) is N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(C)=O.
What is the InChIKey of N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide?
The InChIKey is LKMXYQNMWFUTMA-HKBOAZHASA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-13(26)23-11-19-21(20(12-25)24(19)14(2)27)16-8-6-15(7-9-16)17-4-3-5-18(22)10-17/h3-10,19-21,25H,11-12H2,1-2H3,(H,23,26)/t19-,20+,21+/m1/s1.
What are the key properties of N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide?
N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide has a molecular weight of 370.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide is sourced from PubChem (CID 54652092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).