(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

C20H19F2N3O — CID 108822704

IUPAC(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\Nc1ccc(F)cc1F
InChIInChI=1S/C20H19F2N3O/c1-12(2)16-6-4-5-13(3)19(16)25-20(26)14(10-23)11-24-18-8-7-15(21)9-17(18)22/h4-9,11-12,24H,1-3H3,(H,25,26)/b14-11-
InChIKeyXMLJXZIQAGFJHU-KAMYIIQDSA-N
MW355.39 g/mol
LogP4.85
Rot. Bonds5

About (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108822704) has the molecular formula C20H19F2N3O and a molecular weight of 355.39 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
PubChem CID108822704
Molecular FormulaC20H19F2N3O
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\Nc1ccc(F)cc1F
InChIInChI=1S/C20H19F2N3O/c1-12(2)16-6-4-5-13(3)19(16)25-20(26)14(10-23)11-24-18-8-7-15(21)9-17(18)22/h4-9,11-12,24H,1-3H3,(H,25,26)/b14-11-
InChIKeyXMLJXZIQAGFJHU-KAMYIIQDSA-N
XLogP4.85
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821585
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108822483
(Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822411
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822461
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822629
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858027
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enamide
CID 108849906
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
(Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822421
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108844982
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843121

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (CID 108822704) is (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is Cc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\Nc1ccc(F)cc1F.
What is the InChIKey of (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is XMLJXZIQAGFJHU-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H19F2N3O/c1-12(2)16-6-4-5-13(3)19(16)25-20(26)14(10-23)11-24-18-8-7-15(21)9-17(18)22/h4-9,11-12,24H,1-3H3,(H,25,26)/b14-11-.
What are the key properties of (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 355.39 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108822704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).