tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate

C22H20F3NO3 — CID 134947199

IUPACtert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C(=O)C#Cc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H20F3NO3/c1-20(2,3)29-19(28)26-21(22(23,24)25,17-12-8-5-9-13-17)18(27)15-14-16-10-6-4-7-11-16/h4-13H,1-3H3,(H,26,28)/t21-/m1/s1
InChIKeyHPDRNKGRJIHURA-OAQYLSRUSA-N
MW403.40 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate

tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate (PubChem CID 134947199) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate
PubChem CID134947199
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Nametert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C(=O)C#Cc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H20F3NO3/c1-20(2,3)29-19(28)26-21(22(23,24)25,17-12-8-5-9-13-17)18(27)15-14-16-10-6-4-7-11-16/h4-13H,1-3H3,(H,26,28)/t21-/m1/s1
InChIKeyHPDRNKGRJIHURA-OAQYLSRUSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl (1-amino-1-oxo-2-(3-(trifluoromethyl)phenyl)propan-2-yl)carbamate
CID 70226389
Ethyl 1,1,1-trifluoro-4-oxo-2-phenylpentan-2-yl-carbamate
CID 129758704
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate
CID 134945807
tert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate
CID 134947198
tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate
CID 134947200
tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate
CID 15458319
tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate
CID 53949473
tert-butyl N-[(2R)-1-amino-2-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 57126553
tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-oxohexyl]carbamate
CID 57326528
tert-butyl N-[1-[4-[2-(4-fluorophenyl)acetyl]phenyl]cyclobutyl]carbamate
CID 57805524
Tert-butyl (3,3-difluoro-1-(4-(2-phenylacetyl)phenyl)cyclobutyl)carbamate
CID 58216579
Tert-butyl (1-(4-(2-(2-fluorophenyl)acetyl)phenyl)cyclobutyl)carbamate
CID 58524628

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate (CID 134947199) is tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@](C(=O)C#Cc1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate?
The InChIKey is HPDRNKGRJIHURA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-20(2,3)29-19(28)26-21(22(23,24)25,17-12-8-5-9-13-17)18(27)15-14-16-10-6-4-7-11-16/h4-13H,1-3H3,(H,26,28)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate?
tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate has a molecular weight of 403.40 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate is sourced from PubChem (CID 134947199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).