1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

C22H16ClF3N6O2 — CID 57411021

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C22H16ClF3N6O2/c1-32-11-13(10-29-32)19-9-20(28-12-27-19)34-16-4-2-3-14(7-16)30-21(33)31-15-5-6-18(23)17(8-15)22(24,25)26/h2-12H,1H3,(H2,30,31,33)
InChIKeyFMWUHJZJSPUAAS-UHFFFAOYSA-N
MW488.86 g/mol
LogP5.99
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 57411021) 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-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID57411021
Molecular FormulaC22H16ClF3N6O2
Molecular Weight488.86 g/mol
Exact Mass488.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C22H16ClF3N6O2/c1-32-11-13(10-29-32)19-9-20(28-12-27-19)34-16-4-2-3-14(7-16)30-21(33)31-15-5-6-18(23)17(8-15)22(24,25)26/h2-12H,1H3,(H2,30,31,33)
InChIKeyFMWUHJZJSPUAAS-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 57411021) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is Cn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is FMWUHJZJSPUAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O2/c1-32-11-13(10-29-32)19-9-20(28-12-27-19)34-16-4-2-3-14(7-16)30-21(33)31-15-5-6-18(23)17(8-15)22(24,25)26/h2-12H,1H3,(H2,30,31,33).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(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-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 57411021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).