1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H21F4N3O3 — CID 151194648

IUPAC1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c([18F])n1
InChIInChI=1S/C23H21F4N3O3/c1-22(2,3)16-6-4-5-7-18(16)32-19-13-12-17(20(24)30-19)29-21(31)28-14-8-10-15(11-9-14)33-23(25,26)27/h4-13H,1-3H3,(H2,28,29,31)/i24-1
InChIKeyNHAORKFVAZPSNY-MIGPCILRSA-N
MW462.43 g/mol
LogP6.85
Rot. Bonds5

About 1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 151194648) has the molecular formula C23H21F4N3O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is 1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID151194648
Molecular FormulaC23H21F4N3O3
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c([18F])n1
InChIInChI=1S/C23H21F4N3O3/c1-22(2,3)16-6-4-5-7-18(16)32-19-13-12-17(20(24)30-19)29-21(31)28-14-8-10-15(11-9-14)33-23(25,26)27/h4-13H,1-3H3,(H2,28,29,31)/i24-1
InChIKeyNHAORKFVAZPSNY-MIGPCILRSA-N
XLogP6.85
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate
CID 68533067
1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 68531198
1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68529987
1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea
CID 68533863
1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533580
1-[2-[2-[2-(2-hydroxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533662
1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68532058
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
1-(3-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 46860155
1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301480
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533124

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 151194648) is 1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)(C)c1ccccc1Oc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c([18F])n1.
What is the InChIKey of 1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is NHAORKFVAZPSNY-MIGPCILRSA-N. The full InChI is InChI=1S/C23H21F4N3O3/c1-22(2,3)16-6-4-5-7-18(16)32-19-13-12-17(20(24)30-19)29-21(31)28-14-8-10-15(11-9-14)33-23(25,26)27/h4-13H,1-3H3,(H2,28,29,31)/i24-1.
What are the key properties of 1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 462.43 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 151194648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).