1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate

C48H42F4N6O8 — CID 158556699

IUPAC1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
SMILESCC(C)CC(C)OC(=O)NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.CC(OC(=O)NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C26H20F3N3O4.C22H22FN3O4/c1-15(16-10-12-19(13-11-16)26(2,28)29)35-25(34)31-23(33)18-7-5-6-17(14-18)22-30-24(36-32-22)20-8-3-4-9-21(20)27;1-13(2)11-14(3)29-22(28)25-20(27)16-8-6-7-15(12-16)19-24-21(30-26-19)17-9-4-5-10-18(17)23/h3-15H,1-2H3,(H,31,33,34);4-10,12-14H,11H2,1-3H3,(H,25,27,28)
InChIKeyHQJPUKWMMAOKBI-UHFFFAOYSA-N
MW906.89 g/mol
LogP11.13
Rot. Bonds12

About 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate

1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate (PubChem CID 158556699) has the molecular formula C48H42F4N6O8 and a molecular weight of 906.89 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
PubChem CID158556699
Molecular FormulaC48H42F4N6O8
Molecular Weight906.89 g/mol
Exact Mass906.30
IUPAC Name1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
SMILESCC(C)CC(C)OC(=O)NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.CC(OC(=O)NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C26H20F3N3O4.C22H22FN3O4/c1-15(16-10-12-19(13-11-16)26(2,28)29)35-25(34)31-23(33)18-7-5-6-17(14-18)22-30-24(36-32-22)20-8-3-4-9-21(20)27;1-13(2)11-14(3)29-22(28)25-20(27)16-8-6-7-15(12-16)19-24-21(30-26-19)17-9-4-5-10-18(17)23/h3-15H,1-2H3,(H,31,33,34);4-10,12-14H,11H2,1-3H3,(H,25,27,28)
InChIKeyHQJPUKWMMAOKBI-UHFFFAOYSA-N
XLogP11.13
TPSA188.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.89
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl 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
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
cyclohexylmethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822500
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
cyclopentyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822509
propan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822514
(2,2,2-trifluoro-1-phenylethyl) N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
CID 57822517

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The IUPAC name of 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate (CID 158556699) is 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate is CC(C)CC(C)OC(=O)NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.CC(OC(=O)NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)c1ccc(C(C)(F)F)cc1.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The InChIKey is HQJPUKWMMAOKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4.C22H22FN3O4/c1-15(16-10-12-19(13-11-16)26(2,28)29)35-25(34)31-23(33)18-7-5-6-17(14-18)22-30-24(36-32-22)20-8-3-4-9-21(20)27;1-13(2)11-14(3)29-22(28)25-20(27)16-8-6-7-15(12-16)19-24-21(30-26-19)17-9-4-5-10-18(17)23/h3-15H,1-2H3,(H,31,33,34);4-10,12-14H,11H2,1-3H3,(H,25,27,28).
What are the key properties of 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate has a molecular weight of 906.89 g/mol, XLogP of 11.13, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;4-methylpentan-2-yl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate is sourced from PubChem (CID 158556699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).