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

C22H25FN2O3 — CID 54651470

IUPACN-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)C[C@H]1[C@H](c2ccc(-c3ccc(F)cc3)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)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,12-13H2,1-3H3/t20-,21+,22-/m0/s1
InChIKeyVSSLUMFLNCMGMA-BDTNDASRSA-N
MW384.45 g/mol
LogP2.65
Rot. Bonds5

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

N-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide (PubChem CID 54651470) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is N-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide
PubChem CID54651470
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC NameN-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)C[C@H]1[C@H](c2ccc(-c3ccc(F)cc3)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)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,12-13H2,1-3H3/t20-,21+,22-/m0/s1
InChIKeyVSSLUMFLNCMGMA-BDTNDASRSA-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-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide (CID 54651470) is N-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide is CC(=O)N(C)C[C@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H](CO)N1C(C)=O.
What is the InChIKey of N-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide?
The InChIKey is VSSLUMFLNCMGMA-BDTNDASRSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-14(27)24(3)12-20-22(21(13-26)25(20)15(2)28)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,12-13H2,1-3H3/t20-,21+,22-/m0/s1.
What are the key properties of N-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide?
N-[[(2R,3S,4S)-1-acetyl-3-[4-(4-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-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 54651470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).