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

C23H22F3N3O3 — CID 11510579

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
InChIKeyAHFLGPTXSIRAQK-UHFFFAOYSA-N
MW445.44 g/mol
LogP6.71
Rot. Bonds5

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

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11510579) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11510579
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
InChIKeyAHFLGPTXSIRAQK-UHFFFAOYSA-N
XLogP6.71
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11510579) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is AHFLGPTXSIRAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 445.44 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11510579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).