1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C15H12F3N3O3 — CID 756407

IUPAC1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NCc1cccnc1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H12F3N3O3/c16-14(17,18)15(23-11-5-1-2-6-12(11)24-15)21-13(22)20-9-10-4-3-7-19-8-10/h1-8H,9H2,(H2,20,21,22)
InChIKeyMMJOWHXYDSJPAB-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.57
Rot. Bonds3

About 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 756407) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID756407
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NCc1cccnc1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H12F3N3O3/c16-14(17,18)15(23-11-5-1-2-6-12(11)24-15)21-13(22)20-9-10-4-3-7-19-8-10/h1-8H,9H2,(H2,20,21,22)
InChIKeyMMJOWHXYDSJPAB-UHFFFAOYSA-N
XLogP2.57
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 756407) is 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is O=C(NCc1cccnc1)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is MMJOWHXYDSJPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c16-14(17,18)15(23-11-5-1-2-6-12(11)24-15)21-13(22)20-9-10-4-3-7-19-8-10/h1-8H,9H2,(H2,20,21,22).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 339.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 756407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).