N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide

C19H22F3N3O — CID 144709124

IUPACN-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(F)(F)F)cc1N/C(C)=N/C=C(/CC)C(=C)C
InChIInChI=1S/C19H22F3N3O/c1-6-14(12(3)4)11-23-13(5)24-17-10-15(19(20,21)22)8-9-16(17)25-18(26)7-2/h7-11H,2-3,6H2,1,4-5H3,(H,23,24)(H,25,26)/b14-11-
InChIKeyYISNGYRZPZUQFG-KAMYIIQDSA-N
MW365.40 g/mol
LogP5.53
Rot. Bonds6

About N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 144709124) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID144709124
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC NameN-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(F)(F)F)cc1N/C(C)=N/C=C(/CC)C(=C)C
InChIInChI=1S/C19H22F3N3O/c1-6-14(12(3)4)11-23-13(5)24-17-10-15(19(20,21)22)8-9-16(17)25-18(26)7-2/h7-11H,2-3,6H2,1,4-5H3,(H,23,24)(H,25,26)/b14-11-
InChIKeyYISNGYRZPZUQFG-KAMYIIQDSA-N
XLogP5.53
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 143016974
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146131067
N-(5-tert-butyl-2-methylphenyl)prop-2-enamide
CID 139406926
N-[2-acetamido-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 48524701
N-[2-acetamido-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 47079713
N-[2-acetamido-5-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119707017
N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 48524891
N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide
CID 146515975
(Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid
CID 103255420
2-oxo-N-[2-phenyl-4-(trifluoromethyl)phenyl]acetamide
CID 134547020
N-[2-formyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]prop-2-enamide
CID 162522080
4-amino-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]butanamide
CID 119290972

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 144709124) is N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(F)(F)F)cc1N/C(C)=N/C=C(/CC)C(=C)C.
What is the InChIKey of N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is YISNGYRZPZUQFG-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-6-14(12(3)4)11-23-13(5)24-17-10-15(19(20,21)22)8-9-16(17)25-18(26)7-2/h7-11H,2-3,6H2,1,4-5H3,(H,23,24)(H,25,26)/b14-11-.
What are the key properties of N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 365.40 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 144709124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).