2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone

C18H10ClF6N3O2 — CID 155192618

IUPAC2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
SMILESO=C(CNc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H10ClF6N3O2/c19-13-6-5-11(7-12(13)17(20,21)22)26-8-14(29)9-1-3-10(4-2-9)15-27-16(30-28-15)18(23,24)25/h1-7,26H,8H2
InChIKeyUZWQJOOLVKTMQZ-UHFFFAOYSA-N
MW449.74 g/mol
LogP5.72
Rot. Bonds5

About 2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone

2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone (PubChem CID 155192618) has the molecular formula C18H10ClF6N3O2 and a molecular weight of 449.74 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
PubChem CID155192618
Molecular FormulaC18H10ClF6N3O2
Molecular Weight449.74 g/mol
Exact Mass449.04
IUPAC Name2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
SMILESO=C(CNc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H10ClF6N3O2/c19-13-6-5-11(7-12(13)17(20,21)22)26-8-14(29)9-1-3-10(4-2-9)15-27-16(30-28-15)18(23,24)25/h1-7,26H,8H2
InChIKeyUZWQJOOLVKTMQZ-UHFFFAOYSA-N
XLogP5.72
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.74
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone
CID 155708509
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602
2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155193360
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
CID 155192835
N-naphthalen-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175248067
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 160570810
2-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 134367043
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclobutanecarboxamide
CID 134367045
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxamide
CID 119314177

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone (CID 155192618) is 2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone is O=C(CNc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The InChIKey is UZWQJOOLVKTMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF6N3O2/c19-13-6-5-11(7-12(13)17(20,21)22)26-8-14(29)9-1-3-10(4-2-9)15-27-16(30-28-15)18(23,24)25/h1-7,26H,8H2.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone has a molecular weight of 449.74 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 155192618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).