(2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile

C26H24N2O3 — CID 54650767

IUPAC(2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile
SMILESCOc1cccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)Cc4ccccc4)[C@H]3CO)cc2)c1
InChIInChI=1S/C26H24N2O3/c1-31-22-9-5-8-21(15-22)19-10-12-20(13-11-19)26-23(16-27)28(24(26)17-29)25(30)14-18-6-3-2-4-7-18/h2-13,15,23-24,26,29H,14,17H2,1H3/t23-,24-,26+/m0/s1
InChIKeyDMVFOJPWTDQZAN-KYPHJKQUSA-N
MW412.49 g/mol
LogP3.78
Rot. Bonds6

About (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile

(2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile (PubChem CID 54650767) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile
PubChem CID54650767
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile
SMILESCOc1cccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)Cc4ccccc4)[C@H]3CO)cc2)c1
InChIInChI=1S/C26H24N2O3/c1-31-22-9-5-8-21(15-22)19-10-12-20(13-11-19)26-23(16-27)28(24(26)17-29)25(30)14-18-6-3-2-4-7-18/h2-13,15,23-24,26,29H,14,17H2,1H3/t23-,24-,26+/m0/s1
InChIKeyDMVFOJPWTDQZAN-KYPHJKQUSA-N
XLogP3.78
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile (CID 54650767) is (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile is COc1cccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)Cc4ccccc4)[C@H]3CO)cc2)c1.
What is the InChIKey of (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile?
The InChIKey is DMVFOJPWTDQZAN-KYPHJKQUSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-31-22-9-5-8-21(15-22)19-10-12-20(13-11-19)26-23(16-27)28(24(26)17-29)25(30)14-18-6-3-2-4-7-18/h2-13,15,23-24,26,29H,14,17H2,1H3/t23-,24-,26+/m0/s1.
What are the key properties of (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile?
(2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile has a molecular weight of 412.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).