1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

C20H10ClF5N6O3 — CID 58917139

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Oc2cc(-c3nnco3)ncn2)c(F)cc1F
InChIInChI=1S/C20H10ClF5N6O3/c21-11-2-1-9(3-10(11)20(24,25)26)30-19(33)31-14-5-16(13(23)4-12(14)22)35-17-6-15(27-7-28-17)18-32-29-8-34-18/h1-8H,(H2,30,31,33)
InChIKeyCXPBFIUAISQCGO-UHFFFAOYSA-N
MW512.78 g/mol
LogP5.91
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917139) has the molecular formula C20H10ClF5N6O3 and a molecular weight of 512.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917139
Molecular FormulaC20H10ClF5N6O3
Molecular Weight512.78 g/mol
Exact Mass512.04
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Oc2cc(-c3nnco3)ncn2)c(F)cc1F
InChIInChI=1S/C20H10ClF5N6O3/c21-11-2-1-9(3-10(11)20(24,25)26)30-19(33)31-14-5-16(13(23)4-12(14)22)35-17-6-15(27-7-28-17)18-32-29-8-34-18/h1-8H,(H2,30,31,33)
InChIKeyCXPBFIUAISQCGO-UHFFFAOYSA-N
XLogP5.91
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917139) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Oc2cc(-c3nnco3)ncn2)c(F)cc1F.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is CXPBFIUAISQCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF5N6O3/c21-11-2-1-9(3-10(11)20(24,25)26)30-19(33)31-14-5-16(13(23)4-12(14)22)35-17-6-15(27-7-28-17)18-32-29-8-34-18/h1-8H,(H2,30,31,33).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 512.78 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).