[[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate

C30H38F3N3O3 — CID 162568199

IUPAC[[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate
SMILESCCCCCCCCCCCc1nc(-c2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)no1
InChIInChI=1S/C30H38F3N3O3/c1-3-4-5-6-7-8-9-10-11-12-28-34-29(35-38-28)26-17-13-24(14-18-26)21-36(39-23(2)37)22-25-15-19-27(20-16-25)30(31,32)33/h13-20H,3-12,21-22H2,1-2H3
InChIKeySMUXYKQUVRTVIS-UHFFFAOYSA-N
MW545.65 g/mol
LogP8.31
Rot. Bonds16

About [[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate

[[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate (PubChem CID 162568199) has the molecular formula C30H38F3N3O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is [[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate.

Molecular Properties

Compound Name[[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate
PubChem CID162568199
Molecular FormulaC30H38F3N3O3
Molecular Weight545.65 g/mol
Exact Mass545.29
IUPAC Name[[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate
SMILESCCCCCCCCCCCc1nc(-c2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)no1
InChIInChI=1S/C30H38F3N3O3/c1-3-4-5-6-7-8-9-10-11-12-28-34-29(35-38-28)26-17-13-24(14-18-26)21-36(39-23(2)37)22-25-15-19-27(20-16-25)30(31,32)33/h13-20H,3-12,21-22H2,1-2H3
InChIKeySMUXYKQUVRTVIS-UHFFFAOYSA-N
XLogP8.31
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine
CID 87769312
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 55569678
[[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91200759
3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 6927988
N-benzyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288859
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
[[3-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
CID 91182563
[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91389452
[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate
CID 91504695
[[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
CID 91060449
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
CID 55999350
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049

Frequently Asked Questions

What is the IUPAC name of [[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate?
The IUPAC name of [[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate (CID 162568199) is [[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate.
What is the SMILES notation for [[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate?
The canonical SMILES for [[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate is CCCCCCCCCCCc1nc(-c2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)no1.
What is the InChIKey of [[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate?
The InChIKey is SMUXYKQUVRTVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O3/c1-3-4-5-6-7-8-9-10-11-12-28-34-29(35-38-28)26-17-13-24(14-18-26)21-36(39-23(2)37)22-25-15-19-27(20-16-25)30(31,32)33/h13-20H,3-12,21-22H2,1-2H3.
What are the key properties of [[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate?
[[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate has a molecular weight of 545.65 g/mol, XLogP of 8.31, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate is sourced from PubChem (CID 162568199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).