(E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane

C24H31F2N5O — CID 169205017

IUPAC(E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane
SMILESC=C(Nc1ccc(C(C)(F)F)cc1)/C(=N\C=C/C)N1CCN(C(=O)/C=C/C#N)CC1.CC
InChIInChI=1S/C22H25F2N5O.C2H6/c1-4-12-26-21(29-15-13-28(14-16-29)20(30)6-5-11-25)17(2)27-19-9-7-18(8-10-19)22(3,23)24;1-2/h4-10,12,27H,2,13-16H2,1,3H3;1-2H3/b6-5+,12-4-,26-21+;
InChIKeyLVJUIYFYTSGQNI-YTOOCORYSA-N
MW443.54 g/mol
LogP4.91
Rot. Bonds6

About (E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane

(E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane (PubChem CID 169205017) has the molecular formula C24H31F2N5O and a molecular weight of 443.54 g/mol. Its IUPAC name is (E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane.

Molecular Properties

Compound Name(E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane
PubChem CID169205017
Molecular FormulaC24H31F2N5O
Molecular Weight443.54 g/mol
Exact Mass443.25
IUPAC Name(E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane
SMILESC=C(Nc1ccc(C(C)(F)F)cc1)/C(=N\C=C/C)N1CCN(C(=O)/C=C/C#N)CC1.CC
InChIInChI=1S/C22H25F2N5O.C2H6/c1-4-12-26-21(29-15-13-28(14-16-29)20(30)6-5-11-25)17(2)27-19-9-7-18(8-10-19)22(3,23)24;1-2/h4-10,12,27H,2,13-16H2,1,3H3;1-2H3/b6-5+,12-4-,26-21+;
InChIKeyLVJUIYFYTSGQNI-YTOOCORYSA-N
XLogP4.91
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone
CID 169205204
1-[4-[N-[(Z)-prop-1-enyl]-C-[1-[4-(trifluoromethoxy)anilino]ethenyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 170273996
acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone
CID 169204878
2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate
CID 169205417
N-[4-[4-(1,1-difluoroethyl)phenoxy]phenyl]prop-2-enamide
CID 135302300
(2E)-2-cyano-2-hydroxyimino-N-[4-(trifluoromethyl)phenyl]acetamide
CID 51033251
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 108961127
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(prop-2-enylamino)acetamide
CID 79285468
N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961098
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950332
N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944764

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane?
The IUPAC name of (E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane (CID 169205017) is (E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane.
What is the SMILES notation for (E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane?
The canonical SMILES for (E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane is C=C(Nc1ccc(C(C)(F)F)cc1)/C(=N\C=C/C)N1CCN(C(=O)/C=C/C#N)CC1.CC.
What is the InChIKey of (E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane?
The InChIKey is LVJUIYFYTSGQNI-YTOOCORYSA-N. The full InChI is InChI=1S/C22H25F2N5O.C2H6/c1-4-12-26-21(29-15-13-28(14-16-29)20(30)6-5-11-25)17(2)27-19-9-7-18(8-10-19)22(3,23)24;1-2/h4-10,12,27H,2,13-16H2,1,3H3;1-2H3/b6-5+,12-4-,26-21+;.
What are the key properties of (E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane?
(E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane has a molecular weight of 443.54 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane is sourced from PubChem (CID 169205017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).