tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate

C22H21ClF3NO3 — CID 177444463

IUPACtert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)/C=C\c1ccc(Cl)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H21ClF3NO3/c1-20(2,3)30-19(29)27-21(22(24,25)26,16-7-5-4-6-8-16)18(28)14-11-15-9-12-17(23)13-10-15/h4-14H,1-3H3,(H,27,29)/b14-11-
InChIKeyCAFBISKPXVBTGF-KAMYIIQDSA-N
MW439.86 g/mol
LogP5.90
Rot. Bonds5

About tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate

tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate (PubChem CID 177444463) has the molecular formula C22H21ClF3NO3 and a molecular weight of 439.86 g/mol. Its IUPAC name is tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate
PubChem CID177444463
Molecular FormulaC22H21ClF3NO3
Molecular Weight439.86 g/mol
Exact Mass439.12
IUPAC Nametert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)/C=C\c1ccc(Cl)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H21ClF3NO3/c1-20(2,3)30-19(29)27-21(22(24,25)26,16-7-5-4-6-8-16)18(28)14-11-15-9-12-17(23)13-10-15/h4-14H,1-3H3,(H,27,29)/b14-11-
InChIKeyCAFBISKPXVBTGF-KAMYIIQDSA-N
XLogP5.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.86
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate with MolForge

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Related Compounds

N-[1-(4-chlorophenyl)-2,3-dimethyl-1-oxobutan-2-yl]benzamide
CID 70695208
N-[1-(4-chlorobenzoyl)cyclobutyl]benzamide
CID 70695209
tert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate
CID 135066282
tert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate
CID 134947198
tert-butyl N-[(2R)-1,1,1-trifluoro-3-oxo-2,5-diphenylpent-4-yn-2-yl]carbamate
CID 134947199
tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate
CID 134947200
N-[2,4-bis(4-chlorophenyl)-4-oxobutan-2-yl]acetamide
CID 102590182
(R)-tert-butyl (1-(2-chlorophenyl)-2-oxocyclohexyl)carbamate
CID 129606160
methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 132208888
N-Trifluoroacetyl-dehydronorketamine
CID 91694489
N-Heptafluorobutyryl-dehydronorketamine
CID 91694659
[(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid
CID 58361591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate (CID 177444463) is tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate is CC(C)(C)OC(=O)NC(C(=O)/C=C\c1ccc(Cl)cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate?
The InChIKey is CAFBISKPXVBTGF-KAMYIIQDSA-N. The full InChI is InChI=1S/C22H21ClF3NO3/c1-20(2,3)30-19(29)27-21(22(24,25)26,16-7-5-4-6-8-16)18(28)14-11-15-9-12-17(23)13-10-15/h4-14H,1-3H3,(H,27,29)/b14-11-.
What are the key properties of tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate?
tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate has a molecular weight of 439.86 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-5-(4-chlorophenyl)-1,1,1-trifluoro-3-oxo-2-phenylpent-4-en-2-yl]carbamate is sourced from PubChem (CID 177444463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).