4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline

C19H17ClF3N3O2 — CID 123691513

IUPAC4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline
SMILESCNc1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)c(C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3N3O2/c1-10(2)27-16-7-4-11(8-15(16)20)17-25-18(28-26-17)13-6-5-12(24-3)9-14(13)19(21,22)23/h4-10,24H,1-3H3
InChIKeyHCEVZDAIPREMOO-UHFFFAOYSA-N
MW411.81 g/mol
LogP5.90
Rot. Bonds5

About 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline

4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline (PubChem CID 123691513) has the molecular formula C19H17ClF3N3O2 and a molecular weight of 411.81 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline
PubChem CID123691513
Molecular FormulaC19H17ClF3N3O2
Molecular Weight411.81 g/mol
Exact Mass411.10
IUPAC Name4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline
SMILESCNc1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)c(C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3N3O2/c1-10(2)27-16-7-4-11(8-15(16)20)17-25-18(28-26-17)13-6-5-12(24-3)9-14(13)19(21,22)23/h4-10,24H,1-3H3
InChIKeyHCEVZDAIPREMOO-UHFFFAOYSA-N
XLogP5.90
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.81
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
CID 75989120
3-(3-chloro-4-propan-2-yloxyphenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 68771112
4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid
CID 53246671
3-(3-chloro-4-propan-2-yloxyphenyl)-5-(2H-pyrrol-5-yl)-1,2,4-oxadiazole
CID 71094123
5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 141206756
3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid
CID 143701887
3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid
CID 123708270
3-(3-chloro-4-propan-2-yloxyphenyl)-5-cyclobutyl-1,2,4-oxadiazole
CID 59556697
cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
CID 53246676
methyl (2R)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylate
CID 67234551
3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 59556739
methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate
CID 67231102

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline (CID 123691513) is 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline is CNc1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline?
The InChIKey is HCEVZDAIPREMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2/c1-10(2)27-16-7-4-11(8-15(16)20)17-25-18(28-26-17)13-6-5-12(24-3)9-14(13)19(21,22)23/h4-10,24H,1-3H3.
What are the key properties of 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline?
4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline has a molecular weight of 411.81 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 123691513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).