tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide

C44H43F6N7O6 — CID 157407070

IUPACtert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide
SMILESC.CC(C)(C)OC(=O)NC(C)(C)c1nc(-c2cccc(C(F)(F)F)c2)no1.CC(C)(NC(=O)c1ccc2c(=O)c3ccccc3[nH]c2c1)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C26H19F3N4O3.C17H20F3N3O3.CH4/c1-25(2,24-31-22(33-36-24)14-6-5-7-16(12-14)26(27,28)29)32-23(35)15-10-11-18-20(13-15)30-19-9-4-3-8-17(19)21(18)34;1-15(2,3)25-14(24)22-16(4,5)13-21-12(23-26-13)10-7-6-8-11(9-10)17(18,19)20;/h3-13H,1-2H3,(H,30,34)(H,32,35);6-9H,1-5H3,(H,22,24);1H4
InChIKeyBNVNECFJOVHDIF-UHFFFAOYSA-N
MW879.86 g/mol
LogP10.57
Rot. Bonds7

About tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide

tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide (PubChem CID 157407070) has the molecular formula C44H43F6N7O6 and a molecular weight of 879.86 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide
PubChem CID157407070
Molecular FormulaC44H43F6N7O6
Molecular Weight879.86 g/mol
Exact Mass879.32
IUPAC Nametert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide
SMILESC.CC(C)(C)OC(=O)NC(C)(C)c1nc(-c2cccc(C(F)(F)F)c2)no1.CC(C)(NC(=O)c1ccc2c(=O)c3ccccc3[nH]c2c1)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C26H19F3N4O3.C17H20F3N3O3.CH4/c1-25(2,24-31-22(33-36-24)14-6-5-7-16(12-14)26(27,28)29)32-23(35)15-10-11-18-20(13-15)30-19-9-4-3-8-17(19)21(18)34;1-15(2,3)25-14(24)22-16(4,5)13-21-12(23-26-13)10-7-6-8-11(9-10)17(18,19)20;/h3-13H,1-2H3,(H,30,34)(H,32,35);6-9H,1-5H3,(H,22,24);1H4
InChIKeyBNVNECFJOVHDIF-UHFFFAOYSA-N
XLogP10.57
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.86
LogP ≤ 510.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide with MolForge

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Related Compounds

tert-butyl N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]carbamate
CID 101095799
tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate
CID 122581775
N-[2-(2-methylsulfonylphenyl)propan-2-yl]-9-oxo-10H-acridine-3-carboxamide
CID 68561679
N-(2-cyanopropan-2-yl)-9-oxo-10H-acridine-3-carboxamide
CID 142264774
N-methyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6471602
N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide
CID 68558251
N-[2-methyl-2-(3-phenylphenyl)propyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 67379157
N-[2-[3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]acetamide
CID 167750655
N-(1-hydroxy-2-methyl-1-phenylpropan-2-yl)-9-oxo-10H-acridine-3-carboxamide
CID 59019210
9-oxo-N-sulfanyl-10H-acridine-3-carboxamide
CID 142264856
N,2-dimethyl-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 87029316
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6472271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide?
The IUPAC name of tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide (CID 157407070) is tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide.
What is the SMILES notation for tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide?
The canonical SMILES for tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide is C.CC(C)(C)OC(=O)NC(C)(C)c1nc(-c2cccc(C(F)(F)F)c2)no1.CC(C)(NC(=O)c1ccc2c(=O)c3ccccc3[nH]c2c1)c1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide?
The InChIKey is BNVNECFJOVHDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O3.C17H20F3N3O3.CH4/c1-25(2,24-31-22(33-36-24)14-6-5-7-16(12-14)26(27,28)29)32-23(35)15-10-11-18-20(13-15)30-19-9-4-3-8-17(19)21(18)34;1-15(2,3)25-14(24)22-16(4,5)13-21-12(23-26-13)10-7-6-8-11(9-10)17(18,19)20;/h3-13H,1-2H3,(H,30,34)(H,32,35);6-9H,1-5H3,(H,22,24);1H4.
What are the key properties of tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide?
tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide has a molecular weight of 879.86 g/mol, XLogP of 10.57, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;methane;9-oxo-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]-10H-acridine-3-carboxamide is sourced from PubChem (CID 157407070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).