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

C22H21F3N2O3S — CID 174226265

IUPACmethyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate
SMILESC=CCN1C(C#N)C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1CS(=O)(=O)OC
InChIInChI=1S/C22H21F3N2O3S/c1-3-12-27-19(13-26)21(20(27)14-31(28,29)30-2)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
InChIKeyKAGZCUOFDFPCOJ-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.19
Rot. Bonds7

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

methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate (PubChem CID 174226265) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate
PubChem CID174226265
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Namemethyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate
SMILESC=CCN1C(C#N)C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1CS(=O)(=O)OC
InChIInChI=1S/C22H21F3N2O3S/c1-3-12-27-19(13-26)21(20(27)14-31(28,29)30-2)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
InChIKeyKAGZCUOFDFPCOJ-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzhydryl-1-ethyl-3-methylazetidin-1-ium-3-carbonitrile;trifluoromethanesulfonate
CID 176439008
(1R,2R,3R)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate
CID 12189593
trifluoromethanesulfonate;(2R,3S,4S)-1,1,4-trimethyl-3-phenylazetidin-1-ium-2-carbonitrile
CID 12189605
3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile
CID 118232686
3,3-Difluoro-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]cyclobutane-1-carbonitrile
CID 124022955
3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile
CID 139541994
[1-[Bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide
CID 141357559
4-[1-[1-[1-(Trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 154022398
[4-Cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methyl methanesulfonate
CID 171522199
[4-Cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate
CID 174226267
(1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate
CID 24764163
(1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate
CID 42612228

Frequently Asked Questions

What is the IUPAC name of methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate?
The IUPAC name of methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate (CID 174226265) is methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate.
What is the SMILES notation for methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate?
The canonical SMILES for methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate is C=CCN1C(C#N)C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1CS(=O)(=O)OC.
What is the InChIKey of methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate?
The InChIKey is KAGZCUOFDFPCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-3-12-27-19(13-26)21(20(27)14-31(28,29)30-2)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 methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate?
methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]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 methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate is sourced from PubChem (CID 174226265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).