1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea

C14H12F3N3O2 — CID 2359717

IUPAC1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C14H12F3N3O2/c1-22-12-6-5-11(8-18-12)20-13(21)19-10-4-2-3-9(7-10)14(15,16)17/h2-8H,1H3,(H2,19,20,21)
InChIKeyZWZZAIYNBYNOON-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.75
Rot. Bonds3

About 1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2359717) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2359717
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C14H12F3N3O2/c1-22-12-6-5-11(8-18-12)20-13(21)19-10-4-2-3-9(7-10)14(15,16)17/h2-8H,1H3,(H2,19,20,21)
InChIKeyZWZZAIYNBYNOON-UHFFFAOYSA-N
XLogP3.75
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 2359717) is 1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZWZZAIYNBYNOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-22-12-6-5-11(8-18-12)20-13(21)19-10-4-2-3-9(7-10)14(15,16)17/h2-8H,1H3,(H2,19,20,21).
What are the key properties of 1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 311.26 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2359717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).