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

C21H14ClF3N6O3 — CID 58917192

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1nnc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)o1
InChIInChI=1S/C21H14ClF3N6O3/c1-11-30-31-19(33-11)17-9-18(27-10-26-17)34-14-4-2-3-12(7-14)28-20(32)29-13-5-6-16(22)15(8-13)21(23,24)25/h2-10H,1H3,(H2,28,29,32)
InChIKeyOFHLEBOMICJUBA-UHFFFAOYSA-N
MW490.83 g/mol
LogP5.94
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917192) has the molecular formula C21H14ClF3N6O3 and a molecular weight of 490.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917192
Molecular FormulaC21H14ClF3N6O3
Molecular Weight490.83 g/mol
Exact Mass490.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1nnc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)o1
InChIInChI=1S/C21H14ClF3N6O3/c1-11-30-31-19(33-11)17-9-18(27-10-26-17)34-14-4-2-3-12(7-14)28-20(32)29-13-5-6-16(22)15(8-13)21(23,24)25/h2-10H,1H3,(H2,28,29,32)
InChIKeyOFHLEBOMICJUBA-UHFFFAOYSA-N
XLogP5.94
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 55.94
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-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917192) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is Cc1nnc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)o1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is OFHLEBOMICJUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O3/c1-11-30-31-19(33-11)17-9-18(27-10-26-17)34-14-4-2-3-12(7-14)28-20(32)29-13-5-6-16(22)15(8-13)21(23,24)25/h2-10H,1H3,(H2,28,29,32).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 490.83 g/mol, XLogP of 5.94, 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-[3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).