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

C20H20F3N3O4 — CID 155769030

IUPAC[cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate
SMILESO=C(ON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)C1CCC1)C1CCC1
InChIInChI=1S/C20H20F3N3O4/c21-20(22,23)19-24-16(25-29-19)13-9-7-12(8-10-13)11-26(17(27)14-3-1-4-14)30-18(28)15-5-2-6-15/h7-10,14-15H,1-6,11H2
InChIKeyFUXYYKMFIYNOJS-UHFFFAOYSA-N
MW423.39 g/mol
LogP4.14
Rot. Bonds5

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

[cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate (PubChem CID 155769030) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is [cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate.

Molecular Properties

Compound Name[cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate
PubChem CID155769030
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name[cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate
SMILESO=C(ON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)C1CCC1)C1CCC1
InChIInChI=1S/C20H20F3N3O4/c21-20(22,23)19-24-16(25-29-19)13-9-7-12(8-10-13)11-26(17(27)14-3-1-4-14)30-18(28)15-5-2-6-15/h7-10,14-15H,1-6,11H2
InChIKeyFUXYYKMFIYNOJS-UHFFFAOYSA-N
XLogP4.14
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769
N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclobutanecarboxamide
CID 155768651
N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclobutanecarboxamide
CID 155768841
N-ethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopentanecarboxamide
CID 155768428
N-prop-2-enyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopentanecarboxamide
CID 155768713
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768792
N-cyclopropyl-2,2-dimethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768332
N-ethoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768751
N-[2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 166653770
1-cyclobutyl-3-ethyl-1-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521164
N-ethoxy-2,2-difluoro-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768427
N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide
CID 155768924

Frequently Asked Questions

What is the IUPAC name of [cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate?
The IUPAC name of [cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate (CID 155769030) is [cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate.
What is the SMILES notation for [cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate?
The canonical SMILES for [cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate is O=C(ON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)C1CCC1)C1CCC1.
What is the InChIKey of [cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate?
The InChIKey is FUXYYKMFIYNOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c21-20(22,23)19-24-16(25-29-19)13-9-7-12(8-10-13)11-26(17(27)14-3-1-4-14)30-18(28)15-5-2-6-15/h7-10,14-15H,1-6,11H2.
What are the key properties of [cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate?
[cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate has a molecular weight of 423.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclobutanecarbonyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino] cyclobutanecarboxylate is sourced from PubChem (CID 155769030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).