tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate

C36H42F3N5O5 — CID 68509851

IUPACtert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=Cc1ccc(C(C)(NCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H42F3N5O5/c1-34(2,3)49-33(47)43-30-8-6-5-7-29(30)42-31(45)18-11-25-9-12-26(13-10-25)35(4,40-19-20-44-21-23-48-24-22-44)32(46)41-28-16-14-27(15-17-28)36(37,38)39/h5-18,40H,19-24H2,1-4H3,(H,41,46)(H,42,45)(H,43,47)
InChIKeyHVTNKCFHQDTESJ-UHFFFAOYSA-N
MW681.76 g/mol
LogP6.48
Rot. Bonds11

About tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate

tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate (PubChem CID 68509851) has the molecular formula C36H42F3N5O5 and a molecular weight of 681.76 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate
PubChem CID68509851
Molecular FormulaC36H42F3N5O5
Molecular Weight681.76 g/mol
Exact Mass681.31
IUPAC Nametert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=Cc1ccc(C(C)(NCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H42F3N5O5/c1-34(2,3)49-33(47)43-30-8-6-5-7-29(30)42-31(45)18-11-25-9-12-26(13-10-25)35(4,40-19-20-44-21-23-48-24-22-44)32(46)41-28-16-14-27(15-17-28)36(37,38)39/h5-18,40H,19-24H2,1-4H3,(H,41,46)(H,42,45)(H,43,47)
InChIKeyHVTNKCFHQDTESJ-UHFFFAOYSA-N
XLogP6.48
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
CID 53324670
(E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
CID 162586420
tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate
CID 141270823
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
2-(2-morpholin-4-ylethylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108994837
N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
CID 68509270
(E)-3-(4-tert-butylphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2259539
2,2-dimethyl-N-(2-morpholin-4-ylethyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108960459
N-[5-(2-morpholin-4-ylethylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 509910
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 950916
ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate
CID 91312842
(E)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6124008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate (CID 68509851) is tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=Cc1ccc(C(C)(NCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate?
The InChIKey is HVTNKCFHQDTESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N5O5/c1-34(2,3)49-33(47)43-30-8-6-5-7-29(30)42-31(45)18-11-25-9-12-26(13-10-25)35(4,40-19-20-44-21-23-48-24-22-44)32(46)41-28-16-14-27(15-17-28)36(37,38)39/h5-18,40H,19-24H2,1-4H3,(H,41,46)(H,42,45)(H,43,47).
What are the key properties of tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate?
tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate has a molecular weight of 681.76 g/mol, XLogP of 6.48, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[4-[2-(2-morpholin-4-ylethylamino)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]phenyl]prop-2-enoylamino]phenyl]carbamate is sourced from PubChem (CID 68509851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).