4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile

C22H19F4N3O — CID 147918134

IUPAC4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile
SMILESCc1c(F)c(C(=O)CN2C3C=C(C(F)(F)F)C2CC3)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H19F4N3O/c1-12-20(21(23)13(2)29(12)15-5-3-14(10-27)4-6-15)19(30)11-28-16-7-8-18(28)17(9-16)22(24,25)26/h3-6,9,16,18H,7-8,11H2,1-2H3
InChIKeyIHLWUFKOECDBJB-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.62
Rot. Bonds4

About 4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile

4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile (PubChem CID 147918134) has the molecular formula C22H19F4N3O and a molecular weight of 417.41 g/mol. Its IUPAC name is 4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile
PubChem CID147918134
Molecular FormulaC22H19F4N3O
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile
SMILESCc1c(F)c(C(=O)CN2C3C=C(C(F)(F)F)C2CC3)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H19F4N3O/c1-12-20(21(23)13(2)29(12)15-5-3-14(10-27)4-6-15)19(30)11-28-16-7-8-18(28)17(9-16)22(24,25)26/h3-6,9,16,18H,7-8,11H2,1-2H3
InChIKeyIHLWUFKOECDBJB-UHFFFAOYSA-N
XLogP4.62
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile (CID 147918134) is 4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile is Cc1c(F)c(C(=O)CN2C3C=C(C(F)(F)F)C2CC3)c(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile?
The InChIKey is IHLWUFKOECDBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O/c1-12-20(21(23)13(2)29(12)15-5-3-14(10-27)4-6-15)19(30)11-28-16-7-8-18(28)17(9-16)22(24,25)26/h3-6,9,16,18H,7-8,11H2,1-2H3.
What are the key properties of 4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile?
4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile has a molecular weight of 417.41 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2,5-dimethyl-4-[2-[2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-en-7-yl]acetyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 147918134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).