1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea

C25H18F3N3O2 — CID 11648059

IUPAC1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)19-8-4-9-21(16-19)33-23-22(10-5-15-29-23)31-24(32)30-20-13-11-18(12-14-20)17-6-2-1-3-7-17/h1-16H,(H2,30,31,32)
InChIKeyPCQJCXVKLZYMLK-UHFFFAOYSA-N
MW449.43 g/mol
LogP7.20
Rot. Bonds5

About 1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea

1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (PubChem CID 11648059) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
PubChem CID11648059
Molecular FormulaC25H18F3N3O2
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)19-8-4-9-21(16-19)33-23-22(10-5-15-29-23)31-24(32)30-20-13-11-18(12-14-20)17-6-2-1-3-7-17/h1-16H,(H2,30,31,32)
InChIKeyPCQJCXVKLZYMLK-UHFFFAOYSA-N
XLogP7.20
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The IUPAC name of 1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (CID 11648059) is 1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.
What is the SMILES notation for 1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The canonical SMILES for 1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is O=C(Nc1ccc(-c2ccccc2)cc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The InChIKey is PCQJCXVKLZYMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c26-25(27,28)19-8-4-9-21(16-19)33-23-22(10-5-15-29-23)31-24(32)30-20-13-11-18(12-14-20)17-6-2-1-3-7-17/h1-16H,(H2,30,31,32).
What are the key properties of 1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea has a molecular weight of 449.43 g/mol, XLogP of 7.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is sourced from PubChem (CID 11648059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).