tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate

C17H23F3N2O3S — CID 84557459

IUPACtert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O3S/c1-16(2,3)25-15(24)21-7-8-26-11-14(23)22-10-12-5-4-6-13(9-12)17(18,19)20/h4-6,9H,7-8,10-11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyZMRICIUOSCVIMV-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.58
Rot. Bonds7

About tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate (PubChem CID 84557459) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate
PubChem CID84557459
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC Nametert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O3S/c1-16(2,3)25-15(24)21-7-8-26-11-14(23)22-10-12-5-4-6-13(9-12)17(18,19)20/h4-6,9H,7-8,10-11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyZMRICIUOSCVIMV-UHFFFAOYSA-N
XLogP3.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84557447
tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 24536954
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
CID 84551861
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100648412
N-propyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 78786742
2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2533156
3-(3,4-dimethylphenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 18267708
2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 4271129
tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate
CID 111783667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate (CID 84557459) is tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSCC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate?
The InChIKey is ZMRICIUOSCVIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3S/c1-16(2,3)25-15(24)21-7-8-26-11-14(23)22-10-12-5-4-6-13(9-12)17(18,19)20/h4-6,9H,7-8,10-11H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate has a molecular weight of 392.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84557459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).