1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate

C44H33F5N6O9 — CID 160933633

IUPAC1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
SMILESCOCC(C)OC(=O)NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.O=C(NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H15F4N3O4.C20H18FN3O5/c25-18-12-5-4-11-17(18)22-29-20(31-35-22)15-9-6-10-16(13-15)21(32)30-23(33)34-19(24(26,27)28)14-7-2-1-3-8-14;1-12(11-27-2)28-20(26)23-18(25)14-7-5-6-13(10-14)17-22-19(29-24-17)15-8-3-4-9-16(15)21/h1-13,19H,(H,30,32,33);3-10,12H,11H2,1-2H3,(H,23,25,26)
InChIKeySTOZLOOQTZBIAQ-UHFFFAOYSA-N
MW884.77 g/mol
LogP9.16
Rot. Bonds11

About 1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate

1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate (PubChem CID 160933633) has the molecular formula C44H33F5N6O9 and a molecular weight of 884.77 g/mol. Its IUPAC name is 1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate.

Molecular Properties

Compound Name1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
PubChem CID160933633
Molecular FormulaC44H33F5N6O9
Molecular Weight884.77 g/mol
Exact Mass884.22
IUPAC Name1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
SMILESCOCC(C)OC(=O)NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.O=C(NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H15F4N3O4.C20H18FN3O5/c25-18-12-5-4-11-17(18)22-29-20(31-35-22)15-9-6-10-16(13-15)21(32)30-23(33)34-19(24(26,27)28)14-7-2-1-3-8-14;1-12(11-27-2)28-20(26)23-18(25)14-7-5-6-13(10-14)17-22-19(29-24-17)15-8-3-4-9-16(15)21/h1-13,19H,(H,30,32,33);3-10,12H,11H2,1-2H3,(H,23,25,26)
InChIKeySTOZLOOQTZBIAQ-UHFFFAOYSA-N
XLogP9.16
TPSA197.87 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.77
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate with MolForge

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Related Compounds

1-phenylethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822479
1-(4-fluorophenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822480
1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822484
4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822489
[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822490
3,3-dimethylbutan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822492
1-[4-(trifluoromethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822493
2,3-dihydro-1H-inden-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822498
cyclohexylmethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822500
2-methoxyethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822504
cyclohexyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822505
1-cyclopropylethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822506

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The IUPAC name of 1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate (CID 160933633) is 1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate.
What is the SMILES notation for 1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The canonical SMILES for 1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate is COCC(C)OC(=O)NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.O=C(NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The InChIKey is STOZLOOQTZBIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N3O4.C20H18FN3O5/c25-18-12-5-4-11-17(18)22-29-20(31-35-22)15-9-6-10-16(13-15)21(32)30-23(33)34-19(24(26,27)28)14-7-2-1-3-8-14;1-12(11-27-2)28-20(26)23-18(25)14-7-5-6-13(10-14)17-22-19(29-24-17)15-8-3-4-9-16(15)21/h1-13,19H,(H,30,32,33);3-10,12H,11H2,1-2H3,(H,23,25,26).
What are the key properties of 1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate has a molecular weight of 884.77 g/mol, XLogP of 9.16, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate is sourced from PubChem (CID 160933633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).