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

C25H28F3N3O5 — CID 83280223

IUPACN-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESCOc1cc(-c2noc(CCN(CC(C)C)C(=O)c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C25H28F3N3O5/c1-15(2)14-31(24(32)16-6-8-18(9-7-16)25(26,27)28)11-10-21-29-23(30-36-21)17-12-19(33-3)22(35-5)20(13-17)34-4/h6-9,12-13,15H,10-11,14H2,1-5H3
InChIKeyDQNUXDSYRPVWKL-UHFFFAOYSA-N
MW507.51 g/mol
LogP5.12
Rot. Bonds10

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

N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 83280223) has the molecular formula C25H28F3N3O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
PubChem CID83280223
Molecular FormulaC25H28F3N3O5
Molecular Weight507.51 g/mol
Exact Mass507.20
IUPAC NameN-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESCOc1cc(-c2noc(CCN(CC(C)C)C(=O)c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C25H28F3N3O5/c1-15(2)14-31(24(32)16-6-8-18(9-7-16)25(26,27)28)11-10-21-29-23(30-36-21)17-12-19(33-3)22(35-5)20(13-17)34-4/h6-9,12-13,15H,10-11,14H2,1-5H3
InChIKeyDQNUXDSYRPVWKL-UHFFFAOYSA-N
XLogP5.12
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 83280239
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 46133782
N-cyclohexyl-N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83285428
4-methyl-N-(2-methylpropyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 42808968
N-butan-2-yl-N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83284745
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-(trifluoromethyl)benzamide
CID 93117468
N-benzyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288859
(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol
CID 93181629
3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 2038164
N-(furan-2-ylmethyl)-4-methoxy-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83275000
N-(furan-2-ylmethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 83279079
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-benzyl-4-(trifluoromethyl)benzamide
CID 83290392

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The IUPAC name of N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (CID 83280223) is N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.
What is the SMILES notation for N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The canonical SMILES for N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is COc1cc(-c2noc(CCN(CC(C)C)C(=O)c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC.
What is the InChIKey of N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The InChIKey is DQNUXDSYRPVWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O5/c1-15(2)14-31(24(32)16-6-8-18(9-7-16)25(26,27)28)11-10-21-29-23(30-36-21)17-12-19(33-3)22(35-5)20(13-17)34-4/h6-9,12-13,15H,10-11,14H2,1-5H3.
What are the key properties of N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 507.51 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 83280223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).