tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate

C22H21F3N4O4 — CID 153313572

IUPACtert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccc1
InChIInChI=1S/C22H21F3N4O4/c1-21(2,3)32-20(31)27-16(13-7-5-4-6-8-13)18(30)26-15-11-9-14(10-12-15)17-28-19(33-29-17)22(23,24)25/h4-12,16H,1-3H3,(H,26,30)(H,27,31)
InChIKeyZYUKAJDFYJPQIW-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate

tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate (PubChem CID 153313572) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate
PubChem CID153313572
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Nametert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccc1
InChIInChI=1S/C22H21F3N4O4/c1-21(2,3)32-20(31)27-16(13-7-5-4-6-8-13)18(30)26-15-11-9-14(10-12-15)17-28-19(33-29-17)22(23,24)25/h4-12,16H,1-3H3,(H,26,30)(H,27,31)
InChIKeyZYUKAJDFYJPQIW-UHFFFAOYSA-N
XLogP4.96
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate with MolForge

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Related Compounds

4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 172731528
2-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 134367043
(2S)-2-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 119314171
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
tert-butyl N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]carbamate
CID 101095799
N-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71550949
N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56583040
1-fluoro-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxamide
CID 134366998
4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid
CID 122078908
3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide
CID 78111196
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate (CID 153313572) is tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate?
The InChIKey is ZYUKAJDFYJPQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-21(2,3)32-20(31)27-16(13-7-5-4-6-8-13)18(30)26-15-11-9-14(10-12-15)17-28-19(33-29-17)22(23,24)25/h4-12,16H,1-3H3,(H,26,30)(H,27,31).
What are the key properties of tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate?
tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate has a molecular weight of 462.43 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate is sourced from PubChem (CID 153313572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).