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

C28H20ClF3N6O2 — CID 58917083

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

1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 58917083) has the molecular formula C28H20ClF3N6O2 and a molecular weight of 564.96 g/mol. Its IUPAC name is 1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 58917083
• Molecular Formula: C28H20ClF3N6O2
• Molecular Weight: 564.96 g/mol
• Exact Mass: 564.13
• IUPAC Name: 1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(Oc2cc(-c3cnn(Cc4ccccc4)c3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H20ClF3N6O2/c29-24-10-9-21(12-23(24)28(30,31)32)37-27(39)36-20-7-4-8-22(11-20)40-26-13-25(33-17-34-26)19-14-35-38(16-19)15-18-5-2-1-3-6-18/h1-14,16-17H,15H2,(H2,36,37,39)
• InChIKey: VVFCZNLWBAEWRD-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.96
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 58917083) is 1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(Oc2cc(-c3cnn(Cc4ccccc4)c3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is VVFCZNLWBAEWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N6O2/c29-24-10-9-21(12-23(24)28(30,31)32)37-27(39)36-20-7-4-8-22(11-20)40-26-13-25(33-17-34-26)19-14-35-38(16-19)15-18-5-2-1-3-6-18/h1-14,16-17H,15H2,(H2,36,37,39).

What are the key properties of 1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 564.96 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58917083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).