tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

C26H27F3N4O4 — CID 67062636

IUPACtert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CCc1nc(-c2ccc3c(c2)CC(=O)N3)no1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H27F3N4O4/c1-25(2,3)33(24(35)36)19(12-15-4-7-18(8-5-15)26(27,28)29)9-11-22-31-23(32-37-22)16-6-10-20-17(13-16)14-21(34)30-20/h4-8,10,13,19H,9,11-12,14H2,1-3H3,(H,30,34)(H,35,36)
InChIKeyNVQHLAHVSOWLAU-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.57
Rot. Bonds7

About tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (PubChem CID 67062636) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
PubChem CID67062636
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC Nametert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CCc1nc(-c2ccc3c(c2)CC(=O)N3)no1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H27F3N4O4/c1-25(2,3)33(24(35)36)19(12-15-4-7-18(8-5-15)26(27,28)29)9-11-22-31-23(32-37-22)16-6-10-20-17(13-16)14-21(34)30-20/h4-8,10,13,19H,9,11-12,14H2,1-3H3,(H,30,34)(H,35,36)
InChIKeyNVQHLAHVSOWLAU-UHFFFAOYSA-N
XLogP5.57
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (CID 67062636) is tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)C(CCc1nc(-c2ccc3c(c2)CC(=O)N3)no1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The InChIKey is NVQHLAHVSOWLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-25(2,3)33(24(35)36)19(12-15-4-7-18(8-5-15)26(27,28)29)9-11-22-31-23(32-37-22)16-6-10-20-17(13-16)14-21(34)30-20/h4-8,10,13,19H,9,11-12,14H2,1-3H3,(H,30,34)(H,35,36).
What are the key properties of tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 516.52 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[3-(2-oxo-1,3-dihydroindol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67062636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).