1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

C24H20ClF3N6O2 — CID 58917069

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCC(C)n1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C24H20ClF3N6O2/c1-14(2)34-12-15(11-31-34)21-10-22(30-13-29-21)36-18-5-3-4-16(8-18)32-23(35)33-17-6-7-20(25)19(9-17)24(26,27)28/h3-14H,1-2H3,(H2,32,33,35)
InChIKeyXKEIGGOQNZQQQU-UHFFFAOYSA-N
MW516.91 g/mol
LogP7.03
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917069) has the molecular formula C24H20ClF3N6O2 and a molecular weight of 516.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917069
Molecular FormulaC24H20ClF3N6O2
Molecular Weight516.91 g/mol
Exact Mass516.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCC(C)n1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C24H20ClF3N6O2/c1-14(2)34-12-15(11-31-34)21-10-22(30-13-29-21)36-18-5-3-4-16(8-18)32-23(35)33-17-6-7-20(25)19(9-17)24(26,27)28/h3-14H,1-2H3,(H2,32,33,35)
InChIKeyXKEIGGOQNZQQQU-UHFFFAOYSA-N
XLogP7.03
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.91
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-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-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917069) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is CC(C)n1cc(-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-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is XKEIGGOQNZQQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O2/c1-14(2)34-12-15(11-31-34)21-10-22(30-13-29-21)36-18-5-3-4-16(8-18)32-23(35)33-17-6-7-20(25)19(9-17)24(26,27)28/h3-14H,1-2H3,(H2,32,33,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 516.91 g/mol, XLogP of 7.03, 6 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-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).