tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate

C17H23F3N2O4 — CID 46413620

IUPACtert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate
SMILESCC(NC(=O)CCNC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O4/c1-11(12-5-7-13(8-6-12)25-17(18,19)20)22-14(23)9-10-21-15(24)26-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyYJQYUAPYURKFIE-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.68
Rot. Bonds6

About tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate

tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate (PubChem CID 46413620) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate
PubChem CID46413620
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Nametert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate
SMILESCC(NC(=O)CCNC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O4/c1-11(12-5-7-13(8-6-12)25-17(18,19)20)22-14(23)9-10-21-15(24)26-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyYJQYUAPYURKFIE-UHFFFAOYSA-N
XLogP3.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 95241388
4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid
CID 122011640
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
N-[1-(4-methylphenyl)ethyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 55577678
tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate
CID 9223924
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 95278651
tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 131742365
2-(4-methoxyphenoxy)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 42957035
2-(4-ethoxyphenoxy)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 46547803
N-propan-2-yl-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]acetamide
CID 43567720
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate (CID 46413620) is tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate is CC(NC(=O)CCNC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate?
The InChIKey is YJQYUAPYURKFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c1-11(12-5-7-13(8-6-12)25-17(18,19)20)22-14(23)9-10-21-15(24)26-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate has a molecular weight of 376.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate is sourced from PubChem (CID 46413620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).