N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine

C24H18F5N3O4 — CID 166378813

IUPACN-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
SMILESCOc1cc(OC)cc(-c2noc(NCc3ccc(Oc4ccc(F)c(F)c4)cc3C(F)(F)F)n2)c1
InChIInChI=1S/C24H18F5N3O4/c1-33-17-7-14(8-18(9-17)34-2)22-31-23(36-32-22)30-12-13-3-4-15(10-19(13)24(27,28)29)35-16-5-6-20(25)21(26)11-16/h3-11H,12H2,1-2H3,(H,30,31,32)
InChIKeyRUTALHBEBMOCEJ-UHFFFAOYSA-N
MW507.42 g/mol
LogP6.46
Rot. Bonds8

About N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine

N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine (PubChem CID 166378813) has the molecular formula C24H18F5N3O4 and a molecular weight of 507.42 g/mol. Its IUPAC name is N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
PubChem CID166378813
Molecular FormulaC24H18F5N3O4
Molecular Weight507.42 g/mol
Exact Mass507.12
IUPAC NameN-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
SMILESCOc1cc(OC)cc(-c2noc(NCc3ccc(Oc4ccc(F)c(F)c4)cc3C(F)(F)F)n2)c1
InChIInChI=1S/C24H18F5N3O4/c1-33-17-7-14(8-18(9-17)34-2)22-31-23(36-32-22)30-12-13-3-4-15(10-19(13)24(27,28)29)35-16-5-6-20(25)21(26)11-16/h3-11H,12H2,1-2H3,(H,30,31,32)
InChIKeyRUTALHBEBMOCEJ-UHFFFAOYSA-N
XLogP6.46
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 110930216
3-(3,5-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 103399678
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-2-amine
CID 133275381
N-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,4-oxadiazol-5-amine
CID 46342000
3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine
CID 91966320
3-(3-methoxyphenyl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 46342235
N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 46342231
3-(3-methoxyphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1,2,4-oxadiazol-5-amine
CID 133319455
3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine
CID 46342115
3-(3,4-difluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 62594651
3-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 82358645
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120970800

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine (CID 166378813) is N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine is COc1cc(OC)cc(-c2noc(NCc3ccc(Oc4ccc(F)c(F)c4)cc3C(F)(F)F)n2)c1.
What is the InChIKey of N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is RUTALHBEBMOCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N3O4/c1-33-17-7-14(8-18(9-17)34-2)22-31-23(36-32-22)30-12-13-3-4-15(10-19(13)24(27,28)29)35-16-5-6-20(25)21(26)11-16/h3-11H,12H2,1-2H3,(H,30,31,32).
What are the key properties of N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine?
N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 507.42 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 166378813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).