cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone

C22H28F2N4O — CID 169205151

IUPACcyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone
SMILESC=C(Nc1ccc(C(C)(F)F)cc1)/C(=N\C=C/C)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C22H28F2N4O/c1-4-11-25-20(27-12-14-28(15-13-27)21(29)17-5-6-17)16(2)26-19-9-7-18(8-10-19)22(3,23)24/h4,7-11,17,26H,2,5-6,12-15H2,1,3H3/b11-4-,25-20+
InChIKeyMREFBGXZICRWAY-BLDLXGISSA-N
MW402.49 g/mol
LogP4.21
Rot. Bonds6

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

cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone (PubChem CID 169205151) has the molecular formula C22H28F2N4O and a molecular weight of 402.49 g/mol. Its IUPAC name is cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone
PubChem CID169205151
Molecular FormulaC22H28F2N4O
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Namecyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone
SMILESC=C(Nc1ccc(C(C)(F)F)cc1)/C(=N\C=C/C)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C22H28F2N4O/c1-4-11-25-20(27-12-14-28(15-13-27)21(29)17-5-6-17)16(2)26-19-9-7-18(8-10-19)22(3,23)24/h4,7-11,17,26H,2,5-6,12-15H2,1,3H3/b11-4-,25-20+
InChIKeyMREFBGXZICRWAY-BLDLXGISSA-N
XLogP4.21
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-decylanilino)-1H-pyrazin-2-one
CID 146198840
3-[4-(trifluoromethyl)anilino]-1H-pyrazin-2-one
CID 146198875
2,2-dimethyl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]propanamide
CID 44273882
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9207266
4-{3-Methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 53184250
4-{2-Methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 53184279
2-[1-(4-Acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine
CID 155512732
2-[1-(4-Acetylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(4-methylphenyl)guanidine
CID 155512960
6-{[4-(4-Methylphenyl)piperazin-1-yl]methyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
CID 136087969
3-{[(4-Fluorophenyl)methyl]amino}-1-[4-(propan-2-YL)phenyl]-1,2-dihydropyrazin-2-one
CID 20941696
N-{2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl}cyclopropanecarboxamide
CID 43956916
2-(4-ethyl-2-methyl-6-oxopyrimidin-1(6H)-yl)-N-(4-(trifluoromethyl)phenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone (CID 169205151) is cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone is C=C(Nc1ccc(C(C)(F)F)cc1)/C(=N\C=C/C)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone?
The InChIKey is MREFBGXZICRWAY-BLDLXGISSA-N. The full InChI is InChI=1S/C22H28F2N4O/c1-4-11-25-20(27-12-14-28(15-13-27)21(29)17-5-6-17)16(2)26-19-9-7-18(8-10-19)22(3,23)24/h4,7-11,17,26H,2,5-6,12-15H2,1,3H3/b11-4-,25-20+.
What are the key properties of cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone has a molecular weight of 402.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 169205151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).