4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile

C23H18F3N3O — CID 121271231

IUPAC4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile
SMILESCc1nccn1CCCc1cc(C#N)ccc1C#Cc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O/c1-16-28-10-12-29(16)11-2-3-20-13-17(15-27)4-5-18(20)6-7-19-8-9-21(30)14-22(19)23(24,25)26/h4-5,8-10,12-14,30H,2-3,11H2,1H3
InChIKeyYZASBZAKIXFGJB-UHFFFAOYSA-N
MW409.41 g/mol
LogP4.82
Rot. Bonds4

About 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile

4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile (PubChem CID 121271231) has the molecular formula C23H18F3N3O and a molecular weight of 409.41 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile
PubChem CID121271231
Molecular FormulaC23H18F3N3O
Molecular Weight409.41 g/mol
Exact Mass409.14
IUPAC Name4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile
SMILESCc1nccn1CCCc1cc(C#N)ccc1C#Cc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O/c1-16-28-10-12-29(16)11-2-3-20-13-17(15-27)4-5-18(20)6-7-19-8-9-21(30)14-22(19)23(24,25)26/h4-5,8-10,12-14,30H,2-3,11H2,1H3
InChIKeyYZASBZAKIXFGJB-UHFFFAOYSA-N
XLogP4.82
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile
CID 145059605
3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile
CID 162575467
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile
CID 145059634
4-[2-[4-(1,2-dihydrotriazet-4-yl)-2-(3-pyrazol-1-ylpropyl)phenyl]ethynyl]-3-(trifluoromethyl)phenol
CID 121277478
3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271407
ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate
CID 121271296
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
CID 43289188
4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile
CID 54961145
5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide
CID 56790972
3-chloro-4-[(2-methylimidazol-1-yl)methyl]benzonitrile
CID 57314606
N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide
CID 121277467
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid
CID 145059507

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile?
The IUPAC name of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile (CID 121271231) is 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile?
The canonical SMILES for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile is Cc1nccn1CCCc1cc(C#N)ccc1C#Cc1ccc(O)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile?
The InChIKey is YZASBZAKIXFGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O/c1-16-28-10-12-29(16)11-2-3-20-13-17(15-27)4-5-18(20)6-7-19-8-9-21(30)14-22(19)23(24,25)26/h4-5,8-10,12-14,30H,2-3,11H2,1H3.
What are the key properties of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile?
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile has a molecular weight of 409.41 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile is sourced from PubChem (CID 121271231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).