2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline

C23H16ClF3N4 — CID 54675430

IUPAC2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESFC(F)(F)c1cc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)ccc1Cl
InChIInChI=1S/C23H16ClF3N4/c24-18-7-5-15(11-17(18)23(25,26)27)21-22(29-10-9-28-21)16-12-31(13-16)20-8-6-14-3-1-2-4-19(14)30-20/h1-11,16H,12-13H2
InChIKeyLOJVCNNOLQKNKV-UHFFFAOYSA-N
MW440.86 g/mol
LogP5.97
Rot. Bonds3

About 2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline

2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline (PubChem CID 54675430) has the molecular formula C23H16ClF3N4 and a molecular weight of 440.86 g/mol. Its IUPAC name is 2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
PubChem CID54675430
Molecular FormulaC23H16ClF3N4
Molecular Weight440.86 g/mol
Exact Mass440.10
IUPAC Name2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESFC(F)(F)c1cc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)ccc1Cl
InChIInChI=1S/C23H16ClF3N4/c24-18-7-5-15(11-17(18)23(25,26)27)21-22(29-10-9-28-21)16-12-31(13-16)20-8-6-14-3-1-2-4-19(14)30-20/h1-11,16H,12-13H2
InChIKeyLOJVCNNOLQKNKV-UHFFFAOYSA-N
XLogP5.97
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.86
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline?
The IUPAC name of 2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline (CID 54675430) is 2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline?
The canonical SMILES for 2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline is FC(F)(F)c1cc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)ccc1Cl.
What is the InChIKey of 2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline?
The InChIKey is LOJVCNNOLQKNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4/c24-18-7-5-15(11-17(18)23(25,26)27)21-22(29-10-9-28-21)16-12-31(13-16)20-8-6-14-3-1-2-4-19(14)30-20/h1-11,16H,12-13H2.
What are the key properties of 2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline?
2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline has a molecular weight of 440.86 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline is sourced from PubChem (CID 54675430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).