3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C21H18F4N2 — CID 5145578

About 3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 5145578) has the molecular formula C21H18F4N2 and a molecular weight of 374.38 g/mol. Its IUPAC name is 3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
• PubChem CID: 5145578
• Molecular Formula: C21H18F4N2
• Molecular Weight: 374.38 g/mol
• Exact Mass: 374.14
• IUPAC Name: 3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
• SMILES: Cc1cc(N2CCCC2)c(F)cc1C=C(C#N)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H18F4N2/c1-14-9-20(27-7-2-3-8-27)19(22)12-16(14)10-17(13-26)15-5-4-6-18(11-15)21(23,24)25/h4-6,9-12H,2-3,7-8H2,1H3
• InChIKey: GXKUKBKWGOAEAJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.38
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?

The IUPAC name of 3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 5145578) is 3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

What is the SMILES notation for 3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?

The canonical SMILES for 3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is Cc1cc(N2CCCC2)c(F)cc1C=C(C#N)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?

The InChIKey is GXKUKBKWGOAEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2/c1-14-9-20(27-7-2-3-8-27)19(22)12-16(14)10-17(13-26)15-5-4-6-18(11-15)21(23,24)25/h4-6,9-12H,2-3,7-8H2,1H3.

What are the key properties of 3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?

3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 374.38 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 5145578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).