1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C24H24F3N3O4 — CID 11648569

IUPAC1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(Oc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C24H24F3N3O4/c1-23(2,3)17-7-5-6-8-19(17)33-21-18(13-14-20(30-21)32-4)29-22(31)28-15-9-11-16(12-10-15)34-24(25,26)27/h5-14H,1-4H3,(H2,28,29,31)
InChIKeyYAGIXZZSLWCNOW-UHFFFAOYSA-N
MW475.47 g/mol
LogP6.72
Rot. Bonds6

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

1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11648569) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11648569
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(Oc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C24H24F3N3O4/c1-23(2,3)17-7-5-6-8-19(17)33-21-18(13-14-20(30-21)32-4)29-22(31)28-15-9-11-16(12-10-15)34-24(25,26)27/h5-14H,1-4H3,(H2,28,29,31)
InChIKeyYAGIXZZSLWCNOW-UHFFFAOYSA-N
XLogP6.72
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11648569) is 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is COc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(Oc2ccccc2C(C)(C)C)n1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is YAGIXZZSLWCNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-23(2,3)17-7-5-6-8-19(17)33-21-18(13-14-20(30-21)32-4)29-22(31)28-15-9-11-16(12-10-15)34-24(25,26)27/h5-14H,1-4H3,(H2,28,29,31).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 475.47 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11648569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).