1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea

C23H14ClF3N8O2 — CID 58917289

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3ccnc4ncnn34)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H14ClF3N8O2/c24-17-5-4-14(9-16(17)23(25,26)27)34-22(36)33-13-2-1-3-15(8-13)37-20-10-18(29-11-30-20)19-6-7-28-21-31-12-32-35(19)21/h1-12H,(H2,33,34,36)
InChIKeyNZBTUAWNUYRZTK-UHFFFAOYSA-N
MW526.87 g/mol
LogP5.69
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917289) has the molecular formula C23H14ClF3N8O2 and a molecular weight of 526.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917289
Molecular FormulaC23H14ClF3N8O2
Molecular Weight526.87 g/mol
Exact Mass526.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3ccnc4ncnn34)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H14ClF3N8O2/c24-17-5-4-14(9-16(17)23(25,26)27)34-22(36)33-13-2-1-3-15(8-13)37-20-10-18(29-11-30-20)19-6-7-28-21-31-12-32-35(19)21/h1-12H,(H2,33,34,36)
InChIKeyNZBTUAWNUYRZTK-UHFFFAOYSA-N
XLogP5.69
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.87
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917289) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1cccc(Oc2cc(-c3ccnc4ncnn34)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is NZBTUAWNUYRZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N8O2/c24-17-5-4-14(9-16(17)23(25,26)27)34-22(36)33-13-2-1-3-15(8-13)37-20-10-18(29-11-30-20)19-6-7-28-21-31-12-32-35(19)21/h1-12H,(H2,33,34,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 526.87 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).