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

C23H24FN3O3 — CID 71759276

IUPAC(2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)CN1CCOCC1
InChIInChI=1S/C23H24FN3O3/c24-17-5-3-4-16(12-17)18-6-1-2-7-19(18)23-20(13-25)27(21(23)15-28)22(29)14-26-8-10-30-11-9-26/h1-7,12,20-21,23,28H,8-11,14-15H2/t20-,21+,23-/m1/s1
InChIKeyPMHNUNXOGYALFA-FUPPJEDESA-N
MW409.46 g/mol
LogP2.00
Rot. Bonds5

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

(2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile (PubChem CID 71759276) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is (2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile
PubChem CID71759276
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name(2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)CN1CCOCC1
InChIInChI=1S/C23H24FN3O3/c24-17-5-3-4-16(12-17)18-6-1-2-7-19(18)23-20(13-25)27(21(23)15-28)22(29)14-26-8-10-30-11-9-26/h1-7,12,20-21,23,28H,8-11,14-15H2/t20-,21+,23-/m1/s1
InChIKeyPMHNUNXOGYALFA-FUPPJEDESA-N
XLogP2.00
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile (CID 71759276) is (2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile is N#C[C@@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)CN1CCOCC1.
What is the InChIKey of (2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile?
The InChIKey is PMHNUNXOGYALFA-FUPPJEDESA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-17-5-3-4-16(12-17)18-6-1-2-7-19(18)23-20(13-25)27(21(23)15-28)22(29)14-26-8-10-30-11-9-26/h1-7,12,20-21,23,28H,8-11,14-15H2/t20-,21+,23-/m1/s1.
What are the key properties of (2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile?
(2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile has a molecular weight of 409.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile is sourced from PubChem (CID 71759276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).