N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide

C20H22F3N5O — CID 145152874

IUPACN-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide
SMILESC=CNC(=N\CC1CCCC1)/C(=N\C)C(=O)Nc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C20H22F3N5O/c1-3-26-18(27-12-13-6-4-5-7-13)17(25-2)19(29)28-15-8-9-16(20(21,22)23)14(10-15)11-24/h3,8-10,13H,1,4-7,12H2,2H3,(H,26,27)(H,28,29)/b25-17+
InChIKeyNOURDCNQGVAJEL-KOEQRZSOSA-N
MW405.42 g/mol
LogP3.91
Rot. Bonds6

About N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide

N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide (PubChem CID 145152874) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide
PubChem CID145152874
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC NameN-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide
SMILESC=CNC(=N\CC1CCCC1)/C(=N\C)C(=O)Nc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C20H22F3N5O/c1-3-26-18(27-12-13-6-4-5-7-13)17(25-2)19(29)28-15-8-9-16(20(21,22)23)14(10-15)11-24/h3,8-10,13H,1,4-7,12H2,2H3,(H,26,27)(H,28,29)/b25-17+
InChIKeyNOURDCNQGVAJEL-KOEQRZSOSA-N
XLogP3.91
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.91
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'}

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Related Compounds

3-[4-Cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide
CID 56784873
N-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 65482796
2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide
CID 123972026
3-(4-cyanoanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 130283803
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-1,2-dihydropyrrole-3-carboxamide
CID 141486734
N-[2-[3-cyano-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
CID 141659539
N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide
CID 142010400
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoroanilino)-2-methylpropanamide
CID 142842324
N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 143312308
N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide
CID 143366974
N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide
CID 145152807
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)methylamino]-1,2-dihydropyrazine-3-carboxamide
CID 145152845

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide?
The IUPAC name of N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide (CID 145152874) is N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide.
What is the SMILES notation for N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide?
The canonical SMILES for N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide is C=CNC(=N\CC1CCCC1)/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-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide?
The InChIKey is NOURDCNQGVAJEL-KOEQRZSOSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-3-26-18(27-12-13-6-4-5-7-13)17(25-2)19(29)28-15-8-9-16(20(21,22)23)14(10-15)11-24/h3,8-10,13H,1,4-7,12H2,2H3,(H,26,27)(H,28,29)/b25-17+.
What are the key properties of N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide?
N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide has a molecular weight of 405.42 g/mol, XLogP of 3.91, 6 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-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide is sourced from PubChem (CID 145152874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).