3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one

C18H13ClF3N3O — CID 16956647

IUPAC3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one
SMILESO=c1c(NCc2ccc(Cl)cc2)nccn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N3O/c19-14-6-4-12(5-7-14)11-24-16-17(26)25(9-8-23-16)15-3-1-2-13(10-15)18(20,21)22/h1-10H,11H2,(H,23,24)
InChIKeyQLHATUWHZYCSSA-UHFFFAOYSA-N
MW379.77 g/mol
LogP4.52
Rot. Bonds4

About 3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one

3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one (PubChem CID 16956647) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one
PubChem CID16956647
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one
SMILESO=c1c(NCc2ccc(Cl)cc2)nccn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N3O/c19-14-6-4-12(5-7-14)11-24-16-17(26)25(9-8-23-16)15-3-1-2-13(10-15)18(20,21)22/h1-10H,11H2,(H,23,24)
InChIKeyQLHATUWHZYCSSA-UHFFFAOYSA-N
XLogP4.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one (CID 16956647) is 3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one is O=c1c(NCc2ccc(Cl)cc2)nccn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one?
The InChIKey is QLHATUWHZYCSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c19-14-6-4-12(5-7-14)11-24-16-17(26)25(9-8-23-16)15-3-1-2-13(10-15)18(20,21)22/h1-10H,11H2,(H,23,24).
What are the key properties of 3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one?
3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one has a molecular weight of 379.77 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one is sourced from PubChem (CID 16956647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).