3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane

C37H41FN4O — CID 163445564

IUPAC3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane
SMILESC.CCC1NC(C#N)C1c1ccc(C#CC2CCCC2)cc1.N#CC1NC(CO)C1c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C19H22N2.C17H15FN2O.CH4/c1-2-17-19(18(13-20)21-17)16-11-9-15(10-12-16)8-7-14-5-3-4-6-14;18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21;/h9-12,14,17-19,21H,2-6H2,1H3;1-8,15-17,20-21H,10H2;1H4
InChIKeyBCFJLFOFUISHKC-UHFFFAOYSA-N
MW576.76 g/mol
LogP6.65
Rot. Bonds5

About 3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane

3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane (PubChem CID 163445564) has the molecular formula C37H41FN4O and a molecular weight of 576.76 g/mol. Its IUPAC name is 3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane.

Molecular Properties

Compound Name3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane
PubChem CID163445564
Molecular FormulaC37H41FN4O
Molecular Weight576.76 g/mol
Exact Mass576.33
IUPAC Name3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane
SMILESC.CCC1NC(C#N)C1c1ccc(C#CC2CCCC2)cc1.N#CC1NC(CO)C1c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C19H22N2.C17H15FN2O.CH4/c1-2-17-19(18(13-20)21-17)16-11-9-15(10-12-16)8-7-14-5-3-4-6-14;18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21;/h9-12,14,17-19,21H,2-6H2,1H3;1-8,15-17,20-21H,10H2;1H4
InChIKeyBCFJLFOFUISHKC-UHFFFAOYSA-N
XLogP6.65
TPSA91.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54651107
(2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 134830264
(2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 54650378
(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650746
(2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
CID 54651164
1-(4-ethylcyclohexyl)-4-(2-fluorophenyl)benzene
CID 139911152
(2S,3S,4S)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
CID 54650200
(2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 54650341
(2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650857
(2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 134830251
2-phenylethynylcyclooctane
CID 71426639
(2S,3R,4S)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650615

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane?
The IUPAC name of 3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane (CID 163445564) is 3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane.
What is the SMILES notation for 3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane?
The canonical SMILES for 3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane is C.CCC1NC(C#N)C1c1ccc(C#CC2CCCC2)cc1.N#CC1NC(CO)C1c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of 3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane?
The InChIKey is BCFJLFOFUISHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2.C17H15FN2O.CH4/c1-2-17-19(18(13-20)21-17)16-11-9-15(10-12-16)8-7-14-5-3-4-6-14;18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21;/h9-12,14,17-19,21H,2-6H2,1H3;1-8,15-17,20-21H,10H2;1H4.
What are the key properties of 3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane?
3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane has a molecular weight of 576.76 g/mol, XLogP of 6.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopentylethynyl)phenyl]-4-ethylazetidine-2-carbonitrile;3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile;methane is sourced from PubChem (CID 163445564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).