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

C21H22FN3O2 — CID 54650620

IUPAC(2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESCN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO
InChIInChI=1S/C21H22FN3O2/c1-24(2)12-20(27)25-18(11-23)21(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-19,21,26H,12-13H2,1-2H3/t18-,19-,21-/m0/s1
InChIKeyIWMSBTAHFYGBCH-ZJOUEHCJSA-N
MW367.42 g/mol
LogP2.23
Rot. Bonds5

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

(2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650620) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650620
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESCN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO
InChIInChI=1S/C21H22FN3O2/c1-24(2)12-20(27)25-18(11-23)21(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-19,21,26H,12-13H2,1-2H3/t18-,19-,21-/m0/s1
InChIKeyIWMSBTAHFYGBCH-ZJOUEHCJSA-N
XLogP2.23
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650620) is (2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is CN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO.
What is the InChIKey of (2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is IWMSBTAHFYGBCH-ZJOUEHCJSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-24(2)12-20(27)25-18(11-23)21(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-19,21,26H,12-13H2,1-2H3/t18-,19-,21-/m0/s1.
What are the key properties of (2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 367.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).