tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate

C21H21F3N2O3 — CID 66968782

IUPACtert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2=NOC(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C21H21F3N2O3/c1-20(2,3)28-19(27)25-16-10-6-13(7-11-16)17-12-18(29-26-17)14-4-8-15(9-5-14)21(22,23)24/h4-11,18H,12H2,1-3H3,(H,25,27)
InChIKeyBLOHBCKYBPVVEK-UHFFFAOYSA-N
MW406.40 g/mol
LogP5.92
Rot. Bonds3

About tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate

tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate (PubChem CID 66968782) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate
PubChem CID66968782
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Nametert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2=NOC(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C21H21F3N2O3/c1-20(2,3)28-19(27)25-16-10-6-13(7-11-16)17-12-18(29-26-17)14-4-8-15(9-5-14)21(22,23)24/h4-11,18H,12H2,1-3H3,(H,25,27)
InChIKeyBLOHBCKYBPVVEK-UHFFFAOYSA-N
XLogP5.92
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate (CID 66968782) is tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C2=NOC(c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate?
The InChIKey is BLOHBCKYBPVVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-20(2,3)28-19(27)25-16-10-6-13(7-11-16)17-12-18(29-26-17)14-4-8-15(9-5-14)21(22,23)24/h4-11,18H,12H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate?
tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate has a molecular weight of 406.40 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 66968782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).