4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile

C22H17ClF3N3 — CID 22366002

IUPAC4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CC(CCc1ccc(Cl)cc1)(Cc1cnccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N3/c23-19-6-4-16(5-7-19)8-9-21(15-27,13-20-14-28-10-11-29-20)17-2-1-3-18(12-17)22(24,25)26/h1-7,10-12,14H,8-9,13H2
InChIKeyKABAOQKIPHVIGW-UHFFFAOYSA-N
MW415.85 g/mol
LogP5.79
Rot. Bonds6

About 4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile

4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 22366002) has the molecular formula C22H17ClF3N3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile
PubChem CID22366002
Molecular FormulaC22H17ClF3N3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CC(CCc1ccc(Cl)cc1)(Cc1cnccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N3/c23-19-6-4-16(5-7-19)8-9-21(15-27,13-20-14-28-10-11-29-20)17-2-1-3-18(12-17)22(24,25)26/h1-7,10-12,14H,8-9,13H2
InChIKeyKABAOQKIPHVIGW-UHFFFAOYSA-N
XLogP5.79
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.85
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile (CID 22366002) is 4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile is N#CC(CCc1ccc(Cl)cc1)(Cc1cnccn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is KABAOQKIPHVIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3/c23-19-6-4-16(5-7-19)8-9-21(15-27,13-20-14-28-10-11-29-20)17-2-1-3-18(12-17)22(24,25)26/h1-7,10-12,14H,8-9,13H2.
What are the key properties of 4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile?
4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile has a molecular weight of 415.85 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 22366002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).