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

C22H20F3N3O3 — CID 11510273

IUPAC1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H20F3N3O3/c1-14(2)17-6-3-4-8-19(17)30-20-18(7-5-13-26-20)28-21(29)27-15-9-11-16(12-10-15)31-22(23,24)25/h3-14H,1-2H3,(H2,27,28,29)
InChIKeyWUEURVOTFFPCAZ-UHFFFAOYSA-N
MW431.41 g/mol
LogP6.54
Rot. Bonds6

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

1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11510273) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11510273
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H20F3N3O3/c1-14(2)17-6-3-4-8-19(17)30-20-18(7-5-13-26-20)28-21(29)27-15-9-11-16(12-10-15)31-22(23,24)25/h3-14H,1-2H3,(H2,27,28,29)
InChIKeyWUEURVOTFFPCAZ-UHFFFAOYSA-N
XLogP6.54
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11510273) is 1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is WUEURVOTFFPCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-14(2)17-6-3-4-8-19(17)30-20-18(7-5-13-26-20)28-21(29)27-15-9-11-16(12-10-15)31-22(23,24)25/h3-14H,1-2H3,(H2,27,28,29).
What are the key properties of 1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 431.41 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11510273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).