5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole

C22H20F3N — CID 89083069

IUPAC5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole
SMILESCc1ccc(CCC2=CCC(/C=C/c3ccc(C(F)(F)F)cc3)=N2)cc1
InChIInChI=1S/C22H20F3N/c1-16-2-4-17(5-3-16)8-12-20-14-15-21(26-20)13-9-18-6-10-19(11-7-18)22(23,24)25/h2-7,9-11,13-14H,8,12,15H2,1H3/b13-9+
InChIKeyHKOADFWYWYVGDQ-UKTHLTGXSA-N
MW355.40 g/mol
LogP6.39
Rot. Bonds5

About 5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole

5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole (PubChem CID 89083069) has the molecular formula C22H20F3N and a molecular weight of 355.40 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole
PubChem CID89083069
Molecular FormulaC22H20F3N
Molecular Weight355.40 g/mol
Exact Mass355.15
IUPAC Name5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole
SMILESCc1ccc(CCC2=CCC(/C=C/c3ccc(C(F)(F)F)cc3)=N2)cc1
InChIInChI=1S/C22H20F3N/c1-16-2-4-17(5-3-16)8-12-20-14-15-21(26-20)13-9-18-6-10-19(11-7-18)22(23,24)25/h2-7,9-11,13-14H,8,12,15H2,1H3/b13-9+
InChIKeyHKOADFWYWYVGDQ-UKTHLTGXSA-N
XLogP6.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole?
The IUPAC name of 5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole (CID 89083069) is 5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole.
What is the SMILES notation for 5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole?
The canonical SMILES for 5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole is Cc1ccc(CCC2=CCC(/C=C/c3ccc(C(F)(F)F)cc3)=N2)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole?
The InChIKey is HKOADFWYWYVGDQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H20F3N/c1-16-2-4-17(5-3-16)8-12-20-14-15-21(26-20)13-9-18-6-10-19(11-7-18)22(23,24)25/h2-7,9-11,13-14H,8,12,15H2,1H3/b13-9+.
What are the key properties of 5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole?
5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole has a molecular weight of 355.40 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-pyrrole is sourced from PubChem (CID 89083069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).