(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile

C26H20FN3OS — CID 54650623

IUPAC(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C26H20FN3OS/c27-21-8-4-7-20(13-21)17-9-11-19(12-10-17)25-23(14-28)30(24(25)15-31)26-29-22(16-32-26)18-5-2-1-3-6-18/h1-13,16,23-25,31H,15H2/t23-,24-,25-/m1/s1
InChIKeyHVCGEQUHYDVYIT-UBFVSLLYSA-N
MW441.53 g/mol
LogP5.47
Rot. Bonds5

About (2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile

(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile (PubChem CID 54650623) has the molecular formula C26H20FN3OS and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile
PubChem CID54650623
Molecular FormulaC26H20FN3OS
Molecular Weight441.53 g/mol
Exact Mass441.13
IUPAC Name(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C26H20FN3OS/c27-21-8-4-7-20(13-21)17-9-11-19(12-10-17)25-23(14-28)30(24(25)15-31)26-29-22(16-32-26)18-5-2-1-3-6-18/h1-13,16,23-25,31H,15H2/t23-,24-,25-/m1/s1
InChIKeyHVCGEQUHYDVYIT-UBFVSLLYSA-N
XLogP5.47
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile (CID 54650623) is (2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile is N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1.
What is the InChIKey of (2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile?
The InChIKey is HVCGEQUHYDVYIT-UBFVSLLYSA-N. The full InChI is InChI=1S/C26H20FN3OS/c27-21-8-4-7-20(13-21)17-9-11-19(12-10-17)25-23(14-28)30(24(25)15-31)26-29-22(16-32-26)18-5-2-1-3-6-18/h1-13,16,23-25,31H,15H2/t23-,24-,25-/m1/s1.
What are the key properties of (2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile?
(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile has a molecular weight of 441.53 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).