2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone

C20H24ClF3N4O — CID 169205204

IUPAC2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone
SMILESC=C(Nc1ccc(C(C)(F)F)cc1)/C(=N\C=C/C)N1CCN(C(=O)C(F)Cl)CC1
InChIInChI=1S/C20H24ClF3N4O/c1-4-9-25-18(27-10-12-28(13-11-27)19(29)17(21)22)14(2)26-16-7-5-15(6-8-16)20(3,23)24/h4-9,17,26H,2,10-13H2,1,3H3/b9-4-,25-18+
InChIKeyXLTHPERRFYHZNP-GVOCMCMPSA-N
MW428.89 g/mol
LogP4.33
Rot. Bonds6

About 2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone

2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone (PubChem CID 169205204) has the molecular formula C20H24ClF3N4O and a molecular weight of 428.89 g/mol. Its IUPAC name is 2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone
PubChem CID169205204
Molecular FormulaC20H24ClF3N4O
Molecular Weight428.89 g/mol
Exact Mass428.16
IUPAC Name2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone
SMILESC=C(Nc1ccc(C(C)(F)F)cc1)/C(=N\C=C/C)N1CCN(C(=O)C(F)Cl)CC1
InChIInChI=1S/C20H24ClF3N4O/c1-4-9-25-18(27-10-12-28(13-11-27)19(29)17(21)22)14(2)26-16-7-5-15(6-8-16)20(3,23)24/h4-9,17,26H,2,10-13H2,1,3H3/b9-4-,25-18+
InChIKeyXLTHPERRFYHZNP-GVOCMCMPSA-N
XLogP4.33
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
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
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 108961127
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
N-[4-[4-(1,1-difluoroethyl)phenoxy]phenyl]prop-2-enamide
CID 135302300
ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 55351259
methyl 4-[(4-tert-butylphenyl)carbamoyl]piperazine-1-carboxylate
CID 108884940

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone?
The IUPAC name of 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) is 2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone.
What is the SMILES notation for 2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone?
The canonical SMILES for 2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone is C=C(Nc1ccc(C(C)(F)F)cc1)/C(=N\C=C/C)N1CCN(C(=O)C(F)Cl)CC1.
What is the InChIKey of 2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone?
The InChIKey is XLTHPERRFYHZNP-GVOCMCMPSA-N. The full InChI is InChI=1S/C20H24ClF3N4O/c1-4-9-25-18(27-10-12-28(13-11-27)19(29)17(21)22)14(2)26-16-7-5-15(6-8-16)20(3,23)24/h4-9,17,26H,2,10-13H2,1,3H3/b9-4-,25-18+.
What are the key properties of 2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone?
2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone has a molecular weight of 428.89 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone is sourced from PubChem (CID 169205204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).