3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile

C21H18FN3 — CID 5046845

IUPAC3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile
SMILESCC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1C=CC#N
InChIInChI=1S/C21H18FN3/c1-15(2)20-19(9-6-14-23)25(18-12-10-17(22)11-13-18)21(24-20)16-7-4-3-5-8-16/h3-13,15H,1-2H3
InChIKeyZVSQUPPYWXBTOD-UHFFFAOYSA-N
MW331.39 g/mol
LogP5.34
Rot. Bonds4

About 3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile

3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile (PubChem CID 5046845) has the molecular formula C21H18FN3 and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile
PubChem CID5046845
Molecular FormulaC21H18FN3
Molecular Weight331.39 g/mol
Exact Mass331.15
IUPAC Name3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile
SMILESCC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1C=CC#N
InChIInChI=1S/C21H18FN3/c1-15(2)20-19(9-6-14-23)25(18-12-10-17(22)11-13-18)21(24-20)16-7-4-3-5-8-16/h3-13,15H,1-2H3
InChIKeyZVSQUPPYWXBTOD-UHFFFAOYSA-N
XLogP5.34
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.39
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate
CID 67757299
3-(4-fluorophenyl)-4-phenyl-5-propan-2-yl-1,2,4-triazole
CID 58068634
dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)
CID 139606083
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51140833
(E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile
CID 67920155
3-(4-fluorophenyl)-2-phenylimidazo[4,5-b]quinoxaline
CID 921658
(Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 137317936
1-(4-fluorophenyl)-2-(4-methylphenyl)benzimidazole
CID 95930125
(2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7225185
3-(4-fluorophenyl)-2-phenylpyrimidin-4-one
CID 13280767
[4-[5-(5-fluoro-2-pyridinyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 171495415
[3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methyl-triphenylphosphanium
CID 88507167

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile?
The IUPAC name of 3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile (CID 5046845) is 3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile?
The canonical SMILES for 3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile is CC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1C=CC#N.
What is the InChIKey of 3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile?
The InChIKey is ZVSQUPPYWXBTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3/c1-15(2)20-19(9-6-14-23)25(18-12-10-17(22)11-13-18)21(24-20)16-7-4-3-5-8-16/h3-13,15H,1-2H3.
What are the key properties of 3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile?
3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile has a molecular weight of 331.39 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 5046845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).