(E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide

C32H34F3N5O3 — CID 162586420

IUPAC(E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
SMILESC=Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H34F3N5O3/c1-36-27-5-2-3-6-28(27)39-29(41)16-9-23-7-10-24(11-8-23)30(37-17-4-18-40-19-21-43-22-20-40)31(42)38-26-14-12-25(13-15-26)32(33,34)35/h2-3,5-16,30,37H,1,4,17-22H2,(H,38,42)(H,39,41)/b16-9+
InChIKeyQFVJIXNVMDXCQU-CXUHLZMHSA-N
MW593.65 g/mol
LogP5.68
Rot. Bonds12

About (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide

(E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide (PubChem CID 162586420) has the molecular formula C32H34F3N5O3 and a molecular weight of 593.65 g/mol. Its IUPAC name is (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
PubChem CID162586420
Molecular FormulaC32H34F3N5O3
Molecular Weight593.65 g/mol
Exact Mass593.26
IUPAC Name(E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
SMILESC=Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H34F3N5O3/c1-36-27-5-2-3-6-28(27)39-29(41)16-9-23-7-10-24(11-8-23)30(37-17-4-18-40-19-21-43-22-20-40)31(42)38-26-14-12-25(13-15-26)32(33,34)35/h2-3,5-16,30,37H,1,4,17-22H2,(H,38,42)(H,39,41)/b16-9+
InChIKeyQFVJIXNVMDXCQU-CXUHLZMHSA-N
XLogP5.68
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
CID 143839602
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
(E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 89030875
(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 70256832
(E)-N-(2-aminophenyl)-3-[4-[1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]phenyl]prop-2-enamide
CID 89030823
N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
CID 68509558
N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
CID 68508278
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
N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 68513607
[2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid
CID 143839615
(E)-3-(4-tert-butylphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2259539

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?
The IUPAC name of (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) is (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide is C=Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?
The InChIKey is QFVJIXNVMDXCQU-CXUHLZMHSA-N. The full InChI is InChI=1S/C32H34F3N5O3/c1-36-27-5-2-3-6-28(27)39-29(41)16-9-23-7-10-24(11-8-23)30(37-17-4-18-40-19-21-43-22-20-40)31(42)38-26-14-12-25(13-15-26)32(33,34)35/h2-3,5-16,30,37H,1,4,17-22H2,(H,38,42)(H,39,41)/b16-9+.
What are the key properties of (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?
(E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide has a molecular weight of 593.65 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162586420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).