3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one

C19H14F3N3O3 — CID 46337519

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one
SMILESO=c1c(NCc2ccc3c(c2)OCO3)nccn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)13-2-1-3-14(9-13)25-7-6-23-17(18(25)26)24-10-12-4-5-15-16(8-12)28-11-27-15/h1-9H,10-11H2,(H,23,24)
InChIKeyAVCVKWDYSLKTFZ-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.59
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one

3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one (PubChem CID 46337519) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one
PubChem CID46337519
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one
SMILESO=c1c(NCc2ccc3c(c2)OCO3)nccn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)13-2-1-3-14(9-13)25-7-6-23-17(18(25)26)24-10-12-4-5-15-16(8-12)28-11-27-15/h1-9H,10-11H2,(H,23,24)
InChIKeyAVCVKWDYSLKTFZ-UHFFFAOYSA-N
XLogP3.59
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one (CID 46337519) is 3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one is O=c1c(NCc2ccc3c(c2)OCO3)nccn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one?
The InChIKey is AVCVKWDYSLKTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c20-19(21,22)13-2-1-3-14(9-13)25-7-6-23-17(18(25)26)24-10-12-4-5-15-16(8-12)28-11-27-15/h1-9H,10-11H2,(H,23,24).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one?
3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one has a molecular weight of 389.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one is sourced from PubChem (CID 46337519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).