(Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

C19H14ClF3N4O2 — CID 108859029

IUPAC(Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(N)c1
InChIInChI=1S/C19H14ClF3N4O2/c1-11(28)27(15-4-2-3-13(25)7-15)10-12(9-24)18(29)26-14-5-6-17(20)16(8-14)19(21,22)23/h2-8,10H,25H2,1H3,(H,26,29)/b12-10-
InChIKeyWTHORGISNGVISR-BENRWUELSA-N
MW422.79 g/mol
LogP4.34
Rot. Bonds4

About (Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

(Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (PubChem CID 108859029) has the molecular formula C19H14ClF3N4O2 and a molecular weight of 422.79 g/mol. Its IUPAC name is (Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
PubChem CID108859029
Molecular FormulaC19H14ClF3N4O2
Molecular Weight422.79 g/mol
Exact Mass422.08
IUPAC Name(Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(N)c1
InChIInChI=1S/C19H14ClF3N4O2/c1-11(28)27(15-4-2-3-13(25)7-15)10-12(9-24)18(29)26-14-5-6-17(20)16(8-14)19(21,22)23/h2-8,10H,25H2,1H3,(H,26,29)/b12-10-
InChIKeyWTHORGISNGVISR-BENRWUELSA-N
XLogP4.34
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828550
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108859031
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108859115
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108859073
(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825750
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108858865
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108858859
(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858285
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (CID 108859029) is (Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is CC(=O)N(/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(N)c1.
What is the InChIKey of (Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The InChIKey is WTHORGISNGVISR-BENRWUELSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2/c1-11(28)27(15-4-2-3-13(25)7-15)10-12(9-24)18(29)26-14-5-6-17(20)16(8-14)19(21,22)23/h2-8,10H,25H2,1H3,(H,26,29)/b12-10-.
What are the key properties of (Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
(Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide has a molecular weight of 422.79 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108859029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).