1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea

C20H16F3N3O2 — CID 68533783

IUPAC1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESCc1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F3N3O2/c1-13-7-9-15(10-8-13)25-19(27)26-17-6-3-11-24-18(17)28-16-5-2-4-14(12-16)20(21,22)23/h2-12H,1H3,(H2,25,26,27)
InChIKeyLYMAQALQBXPBNN-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.85
Rot. Bonds4

About 1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea

1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (PubChem CID 68533783) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
PubChem CID68533783
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESCc1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F3N3O2/c1-13-7-9-15(10-8-13)25-19(27)26-17-6-3-11-24-18(17)28-16-5-2-4-14(12-16)20(21,22)23/h2-12H,1H3,(H2,25,26,27)
InChIKeyLYMAQALQBXPBNN-UHFFFAOYSA-N
XLogP5.85
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (CID 68533783) is 1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is Cc1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The InChIKey is LYMAQALQBXPBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-13-7-9-15(10-8-13)25-19(27)26-17-6-3-11-24-18(17)28-16-5-2-4-14(12-16)20(21,22)23/h2-12H,1H3,(H2,25,26,27).
What are the key properties of 1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea has a molecular weight of 387.36 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is sourced from PubChem (CID 68533783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).