tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate

C18H21F3N4O3 — CID 108823129

IUPACtert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H21F3N4O3/c1-17(2,3)28-16(27)24-9-8-23-11-12(10-22)15(26)25-14-7-5-4-6-13(14)18(19,20)21/h4-7,11,23H,8-9H2,1-3H3,(H,24,27)(H,25,26)/b12-11-
InChIKeyYXFDTHBNSBTSDM-QXMHVHEDSA-N
MW398.39 g/mol
LogP3.17
Rot. Bonds6

About tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate (PubChem CID 108823129) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate
PubChem CID108823129
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Nametert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H21F3N4O3/c1-17(2,3)28-16(27)24-9-8-23-11-12(10-22)15(26)25-14-7-5-4-6-13(14)18(19,20)21/h4-7,11,23H,8-9H2,1-3H3,(H,24,27)(H,25,26)/b12-11-
InChIKeyYXFDTHBNSBTSDM-QXMHVHEDSA-N
XLogP3.17
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823121
tert-butyl N-[2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108852111
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823110
tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108859938
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823090
tert-butyl N-[2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108836137
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822996
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate
CID 108823087
(Z)-3-(2-bromoanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823036
2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid
CID 108844288
tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108833172
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate (CID 108823129) is tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate?
The InChIKey is YXFDTHBNSBTSDM-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-17(2,3)28-16(27)24-9-8-23-11-12(10-22)15(26)25-14-7-5-4-6-13(14)18(19,20)21/h4-7,11,23H,8-9H2,1-3H3,(H,24,27)(H,25,26)/b12-11-.
What are the key properties of tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate has a molecular weight of 398.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate is sourced from PubChem (CID 108823129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).