[4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate

C22H21F3N2O3S — CID 171522199

IUPAC[4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate
SMILESC=CCN1C(C#N)C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1COS(C)(=O)=O
InChIInChI=1S/C22H21F3N2O3S/c1-3-12-27-19(13-26)21(20(27)14-30-31(2,28)29)17-6-4-15(5-7-17)16-8-10-18(11-9-16)22(23,24)25/h3-11,19-21H,1,12,14H2,2H3
InChIKeyXRBQUOVRBBNGRG-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.19
Rot. Bonds7

About [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate

[4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate (PubChem CID 171522199) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate
PubChem CID171522199
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name[4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate
SMILESC=CCN1C(C#N)C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1COS(C)(=O)=O
InChIInChI=1S/C22H21F3N2O3S/c1-3-12-27-19(13-26)21(20(27)14-30-31(2,28)29)17-6-4-15(5-7-17)16-8-10-18(11-9-16)22(23,24)25/h3-11,19-21H,1,12,14H2,2H3
InChIKeyXRBQUOVRBBNGRG-UHFFFAOYSA-N
XLogP4.19
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 54650347
(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
CID 54649909
(2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
CID 54649910
(2S,3S,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
CID 54649911
(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile
CID 54649973
(2R,3R,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650121
(2R,3S,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650125
(2R,3S,4S)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 54650339
(2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 54650340
(2S,3R,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 54650342
(2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650659
(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile
CID 54650815

Frequently Asked Questions

What is the IUPAC name of [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate?
The IUPAC name of [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate (CID 171522199) is [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate is C=CCN1C(C#N)C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1COS(C)(=O)=O.
What is the InChIKey of [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate?
The InChIKey is XRBQUOVRBBNGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-3-12-27-19(13-26)21(20(27)14-30-31(2,28)29)17-6-4-15(5-7-17)16-8-10-18(11-9-16)22(23,24)25/h3-11,19-21H,1,12,14H2,2H3.
What are the key properties of [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate?
[4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate has a molecular weight of 450.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 171522199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).