1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

C22H16ClF3N6O2 — CID 58917194

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)cn1
InChIInChI=1S/C22H16ClF3N6O2/c1-32-12-13(11-28-32)20-27-9-8-19(31-20)34-16-5-2-14(3-6-16)29-21(33)30-15-4-7-18(23)17(10-15)22(24,25)26/h2-12H,1H3,(H2,29,30,33)
InChIKeyAPKJCWVNUWBIIH-UHFFFAOYSA-N
MW488.86 g/mol
LogP5.99
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917194) has the molecular formula C22H16ClF3N6O2 and a molecular weight of 488.86 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917194
Molecular FormulaC22H16ClF3N6O2
Molecular Weight488.86 g/mol
Exact Mass488.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)cn1
InChIInChI=1S/C22H16ClF3N6O2/c1-32-12-13(11-28-32)20-27-9-8-19(31-20)34-16-5-2-14(3-6-16)29-21(33)30-15-4-7-18(23)17(10-15)22(24,25)26/h2-12H,1H3,(H2,29,30,33)
InChIKeyAPKJCWVNUWBIIH-UHFFFAOYSA-N
XLogP5.99
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917194) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is Cn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)cn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is APKJCWVNUWBIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O2/c1-32-12-13(11-28-32)20-27-9-8-19(31-20)34-16-5-2-14(3-6-16)29-21(33)30-15-4-7-18(23)17(10-15)22(24,25)26/h2-12H,1H3,(H2,29,30,33).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 488.86 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).