2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile

C21H15ClF3N3 — CID 22366015

IUPAC2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cc1ccc(Cl)cc1)(Cc1cnccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3N3/c22-18-7-1-15(2-8-18)11-20(14-26,12-19-13-27-9-10-28-19)16-3-5-17(6-4-16)21(23,24)25/h1-10,13H,11-12H2
InChIKeyGNUDGNCRHMORQY-UHFFFAOYSA-N
MW401.82 g/mol
LogP5.40
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile

2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 22366015) has the molecular formula C21H15ClF3N3 and a molecular weight of 401.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID22366015
Molecular FormulaC21H15ClF3N3
Molecular Weight401.82 g/mol
Exact Mass401.09
IUPAC Name2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cc1ccc(Cl)cc1)(Cc1cnccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3N3/c22-18-7-1-15(2-8-18)11-20(14-26,12-19-13-27-9-10-28-19)16-3-5-17(6-4-16)21(23,24)25/h1-10,13H,11-12H2
InChIKeyGNUDGNCRHMORQY-UHFFFAOYSA-N
XLogP5.40
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.82
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile (CID 22366015) is 2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile is N#CC(Cc1ccc(Cl)cc1)(Cc1cnccn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is GNUDGNCRHMORQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3/c22-18-7-1-15(2-8-18)11-20(14-26,12-19-13-27-9-10-28-19)16-3-5-17(6-4-16)21(23,24)25/h1-10,13H,11-12H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile?
2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 401.82 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 22366015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).