1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea

C17H11Cl2F3N4O2 — CID 2810028

IUPAC1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESO=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H11Cl2F3N4O2/c18-11-5-12(19)7-13(6-11)24-16(27)23-8-14-25-15(26-28-14)9-1-3-10(4-2-9)17(20,21)22/h1-7H,8H2,(H2,23,24,27)
InChIKeyVZGJTUBOCOLJES-UHFFFAOYSA-N
MW431.20 g/mol
LogP5.38
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea

1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea (PubChem CID 2810028) has the molecular formula C17H11Cl2F3N4O2 and a molecular weight of 431.20 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea
PubChem CID2810028
Molecular FormulaC17H11Cl2F3N4O2
Molecular Weight431.20 g/mol
Exact Mass430.02
IUPAC Name1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESO=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H11Cl2F3N4O2/c18-11-5-12(19)7-13(6-11)24-16(27)23-8-14-25-15(26-28-14)9-1-3-10(4-2-9)17(20,21)22/h1-7H,8H2,(H2,23,24,27)
InChIKeyVZGJTUBOCOLJES-UHFFFAOYSA-N
XLogP5.38
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.20
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea (CID 2810028) is 1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea is O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea?
The InChIKey is VZGJTUBOCOLJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N4O2/c18-11-5-12(19)7-13(6-11)24-16(27)23-8-14-25-15(26-28-14)9-1-3-10(4-2-9)17(20,21)22/h1-7H,8H2,(H2,23,24,27).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea?
1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea has a molecular weight of 431.20 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea is sourced from PubChem (CID 2810028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).