1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C24H24F3N3O4 — CID 68533412

IUPAC1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCC(C)c1ccccc1Oc1nc(OC)ccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H24F3N3O4/c1-4-15(2)18-7-5-6-8-20(18)33-22-19(13-14-21(30-22)32-3)29-23(31)28-16-9-11-17(12-10-16)34-24(25,26)27/h5-15H,4H2,1-3H3,(H2,28,29,31)
InChIKeyURMLQXRDIKTEBQ-UHFFFAOYSA-N
MW475.47 g/mol
LogP6.94
Rot. Bonds8

About 1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 68533412) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID68533412
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCC(C)c1ccccc1Oc1nc(OC)ccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H24F3N3O4/c1-4-15(2)18-7-5-6-8-20(18)33-22-19(13-14-21(30-22)32-3)29-23(31)28-16-9-11-17(12-10-16)34-24(25,26)27/h5-15H,4H2,1-3H3,(H2,28,29,31)
InChIKeyURMLQXRDIKTEBQ-UHFFFAOYSA-N
XLogP6.94
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 68533412) is 1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CCC(C)c1ccccc1Oc1nc(OC)ccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is URMLQXRDIKTEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-4-15(2)18-7-5-6-8-20(18)33-22-19(13-14-21(30-22)32-3)29-23(31)28-16-9-11-17(12-10-16)34-24(25,26)27/h5-15H,4H2,1-3H3,(H2,28,29,31).
What are the key properties of 1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 475.47 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butan-2-ylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 68533412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).