tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane

C17H26F3N3O3 — CID 145199288

IUPACtert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane
SMILESCC.CC(NNC(=O)OC(C)(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3N3O3.C2H6/c1-9(20-21-13(23)24-14(2,3)4)12(22)19-11-7-5-10(6-8-11)15(16,17)18;1-2/h5-9,20H,1-4H3,(H,19,22)(H,21,23);1-2H3
InChIKeyQEOXGMQYYPEDMF-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane

tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane (PubChem CID 145199288) has the molecular formula C17H26F3N3O3 and a molecular weight of 377.41 g/mol. Its IUPAC name is tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane
PubChem CID145199288
Molecular FormulaC17H26F3N3O3
Molecular Weight377.41 g/mol
Exact Mass377.19
IUPAC Nametert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane
SMILESCC.CC(NNC(=O)OC(C)(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3N3O3.C2H6/c1-9(20-21-13(23)24-14(2,3)4)12(22)19-11-7-5-10(6-8-11)15(16,17)18;1-2/h5-9,20H,1-4H3,(H,19,22)(H,21,23);1-2H3
InChIKeyQEOXGMQYYPEDMF-UHFFFAOYSA-N
XLogP4.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate
CID 134508363
tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate
CID 22718169
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
2-(dimethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 17496516
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
(2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 95665678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane?
The IUPAC name of tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane (CID 145199288) is tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane is CC.CC(NNC(=O)OC(C)(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane?
The InChIKey is QEOXGMQYYPEDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3.C2H6/c1-9(20-21-13(23)24-14(2,3)4)12(22)19-11-7-5-10(6-8-11)15(16,17)18;1-2/h5-9,20H,1-4H3,(H,19,22)(H,21,23);1-2H3.
What are the key properties of tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane?
tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane has a molecular weight of 377.41 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane is sourced from PubChem (CID 145199288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).