N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide

C20H17ClF3N3O2 — CID 83279748

IUPACN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(F)(F)F)cc1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H17ClF3N3O2/c1-11(2)16(19-26-17(27-29-19)12-5-9-15(21)10-6-12)25-18(28)13-3-7-14(8-4-13)20(22,23)24/h3-11,16H,1-2H3,(H,25,28)
InChIKeyKORJXJCCVTUIHP-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.54
Rot. Bonds5

About N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide

N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide (PubChem CID 83279748) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
PubChem CID83279748
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC NameN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(F)(F)F)cc1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H17ClF3N3O2/c1-11(2)16(19-26-17(27-29-19)12-5-9-15(21)10-6-12)25-18(28)13-3-7-14(8-4-13)20(22,23)24/h3-11,16H,1-2H3,(H,25,28)
InChIKeyKORJXJCCVTUIHP-UHFFFAOYSA-N
XLogP5.54
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288684
4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide
CID 134228218
N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-4-(trifluoromethoxy)benzamide
CID 51133659
N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 83288740
3,4-dichloro-N-[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 124848916
5-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyridine-2-carboxamide
CID 134327134
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chlorobenzamide
CID 98234867
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide
CID 51064975
3-methyl-N-[2-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butyl]butanamide
CID 83280023
4-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205298
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-(trifluoromethyl)benzamide
CID 93117468
4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 138667689

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide (CID 83279748) is N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide is CC(C)C(NC(=O)c1ccc(C(F)(F)F)cc1)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The InChIKey is KORJXJCCVTUIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-11(2)16(19-26-17(27-29-19)12-5-9-15(21)10-6-12)25-18(28)13-3-7-14(8-4-13)20(22,23)24/h3-11,16H,1-2H3,(H,25,28).
What are the key properties of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide?
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide has a molecular weight of 423.82 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 83279748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).