1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile

C22H20F3N3 — CID 70421886

IUPAC1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile
SMILESCCCCN1C=CN=C(c2ccc(C(F)(F)F)cc2)C1(C#N)c1ccccc1
InChIInChI=1S/C22H20F3N3/c1-2-3-14-28-15-13-27-20(17-9-11-19(12-10-17)22(23,24)25)21(28,16-26)18-7-5-4-6-8-18/h4-13,15H,2-3,14H2,1H3
InChIKeyPKKFKWRKYLQURS-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.50
Rot. Bonds5

About 1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile

1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile (PubChem CID 70421886) has the molecular formula C22H20F3N3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile
PubChem CID70421886
Molecular FormulaC22H20F3N3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile
SMILESCCCCN1C=CN=C(c2ccc(C(F)(F)F)cc2)C1(C#N)c1ccccc1
InChIInChI=1S/C22H20F3N3/c1-2-3-14-28-15-13-27-20(17-9-11-19(12-10-17)22(23,24)25)21(28,16-26)18-7-5-4-6-8-18/h4-13,15H,2-3,14H2,1H3
InChIKeyPKKFKWRKYLQURS-UHFFFAOYSA-N
XLogP5.50
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile?
The IUPAC name of 1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile (CID 70421886) is 1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile?
The canonical SMILES for 1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile is CCCCN1C=CN=C(c2ccc(C(F)(F)F)cc2)C1(C#N)c1ccccc1.
What is the InChIKey of 1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile?
The InChIKey is PKKFKWRKYLQURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3/c1-2-3-14-28-15-13-27-20(17-9-11-19(12-10-17)22(23,24)25)21(28,16-26)18-7-5-4-6-8-18/h4-13,15H,2-3,14H2,1H3.
What are the key properties of 1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile?
1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile has a molecular weight of 383.42 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 70421886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).