N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide

C21H19F4N5O — CID 145152807

IUPACN-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide
SMILESC=CNC(=N\CC(=C)/C=C\C(=C)F)/C(=N\C)C(=O)Nc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C21H19F4N5O/c1-5-28-19(29-12-13(2)6-7-14(3)22)18(27-4)20(31)30-16-8-9-17(21(23,24)25)15(10-16)11-26/h5-10H,1-3,12H2,4H3,(H,28,29)(H,30,31)/b7-6-,27-18+
InChIKeyWAYUTHZUYDNQNT-AJLMOAOGSA-N
MW433.41 g/mol
LogP4.31
Rot. Bonds8

About N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide

N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide (PubChem CID 145152807) has the molecular formula C21H19F4N5O and a molecular weight of 433.41 g/mol. Its IUPAC name is N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide
PubChem CID145152807
Molecular FormulaC21H19F4N5O
Molecular Weight433.41 g/mol
Exact Mass433.15
IUPAC NameN-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide
SMILESC=CNC(=N\CC(=C)/C=C\C(=C)F)/C(=N\C)C(=O)Nc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C21H19F4N5O/c1-5-28-19(29-12-13(2)6-7-14(3)22)18(27-4)20(31)30-16-8-9-17(21(23,24)25)15(10-16)11-26/h5-10H,1-3,12H2,4H3,(H,28,29)(H,30,31)/b7-6-,27-18+
InChIKeyWAYUTHZUYDNQNT-AJLMOAOGSA-N
XLogP4.31
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-Cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide
CID 56784873
N-(4-(3-[[4-Cyano-3-(trifluoromethyl)phenyl](2,2,2-trifluoroethyl)amino]propyl}phenyl)acetamide
CID 11546736
3-[[4-Cyano-3-(trifluoromethyl)phenyl](2,2,2-trifluoroethyl)amino]-2-methylpropanamide
CID 57633767
(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide
CID 118097673
4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile
CID 123283454
3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide
CID 123832794
2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide
CID 123972026
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,2-dimethylpropanamide
CID 126761584
(3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide
CID 129091324
3-(4-cyanoanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 130283803
4-(4-Hydroxy-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)-2-(trifluoromethyl)benzonitrile
CID 136949222
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-1,2-dihydropyrrole-3-carboxamide
CID 141486734

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide?
The IUPAC name of N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide (CID 145152807) is N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide.
What is the SMILES notation for N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide?
The canonical SMILES for N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide is C=CNC(=N\CC(=C)/C=C\C(=C)F)/C(=N\C)C(=O)Nc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide?
The InChIKey is WAYUTHZUYDNQNT-AJLMOAOGSA-N. The full InChI is InChI=1S/C21H19F4N5O/c1-5-28-19(29-12-13(2)6-7-14(3)22)18(27-4)20(31)30-16-8-9-17(21(23,24)25)15(10-16)11-26/h5-10H,1-3,12H2,4H3,(H,28,29)(H,30,31)/b7-6-,27-18+.
What are the key properties of N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide?
N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide has a molecular weight of 433.41 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide is sourced from PubChem (CID 145152807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).