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

C20H12ClF3N6O3 — CID 58917237

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H12ClF3N6O3/c21-15-7-12(4-5-14(15)20(22,23)24)29-19(31)28-11-2-1-3-13(6-11)33-17-8-16(25-9-26-17)18-30-27-10-32-18/h1-10H,(H2,28,29,31)
InChIKeyULEXLTQWNLXURC-UHFFFAOYSA-N
MW476.80 g/mol
LogP5.64
Rot. Bonds5

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

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917237) has the molecular formula C20H12ClF3N6O3 and a molecular weight of 476.80 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917237
Molecular FormulaC20H12ClF3N6O3
Molecular Weight476.80 g/mol
Exact Mass476.06
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H12ClF3N6O3/c21-15-7-12(4-5-14(15)20(22,23)24)29-19(31)28-11-2-1-3-13(6-11)33-17-8-16(25-9-26-17)18-30-27-10-32-18/h1-10H,(H2,28,29,31)
InChIKeyULEXLTQWNLXURC-UHFFFAOYSA-N
XLogP5.64
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917237) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is ULEXLTQWNLXURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N6O3/c21-15-7-12(4-5-14(15)20(22,23)24)29-19(31)28-11-2-1-3-13(6-11)33-17-8-16(25-9-26-17)18-30-27-10-32-18/h1-10H,(H2,28,29,31).
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 476.80 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).