1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C21H16F3N3O3 — CID 68533124

IUPAC1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESC=Cc1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O3/c1-2-14-6-3-4-8-18(14)29-19-17(7-5-13-25-19)27-20(28)26-15-9-11-16(12-10-15)30-21(22,23)24/h2-13H,1H2,(H2,26,27,28)
InChIKeyGCBYXOMNQBPQSA-UHFFFAOYSA-N
MW415.37 g/mol
LogP6.06
Rot. Bonds6

About 1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 68533124) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID68533124
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESC=Cc1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O3/c1-2-14-6-3-4-8-18(14)29-19-17(7-5-13-25-19)27-20(28)26-15-9-11-16(12-10-15)30-21(22,23)24/h2-13H,1H2,(H2,26,27,28)
InChIKeyGCBYXOMNQBPQSA-UHFFFAOYSA-N
XLogP6.06
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68529987
1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533580
1-[2-[2-[2-(2-hydroxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533662
1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68532058
3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid
CID 91438961
1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea
CID 68529970
1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533110
1-(2-carbazol-9-yl-3-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11525482
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate
CID 68533067
1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11590332

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 68533124) is 1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is C=Cc1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is GCBYXOMNQBPQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-2-14-6-3-4-8-18(14)29-19-17(7-5-13-25-19)27-20(28)26-15-9-11-16(12-10-15)30-21(22,23)24/h2-13H,1H2,(H2,26,27,28).
What are the key properties of 1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 415.37 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 68533124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).