(Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide

C19H14ClF3N4O2 — CID 108818856

IUPAC(Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
SMILESCC(=O)N(C(=O)/C(C#N)=C\Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(N)cc1
InChIInChI=1S/C19H14ClF3N4O2/c1-11(28)27(15-5-3-14(25)4-6-15)18(29)12(9-24)10-26-17-7-2-13(20)8-16(17)19(21,22)23/h2-8,10,26H,25H2,1H3/b12-10-
InChIKeyCGZPLQXIHQIABX-BENRWUELSA-N
MW422.79 g/mol
LogP4.34
Rot. Bonds4

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

(Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide (PubChem CID 108818856) has the molecular formula C19H14ClF3N4O2 and a molecular weight of 422.79 g/mol. Its IUPAC name is (Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
PubChem CID108818856
Molecular FormulaC19H14ClF3N4O2
Molecular Weight422.79 g/mol
Exact Mass422.08
IUPAC Name(Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
SMILESCC(=O)N(C(=O)/C(C#N)=C\Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(N)cc1
InChIInChI=1S/C19H14ClF3N4O2/c1-11(28)27(15-5-3-14(25)4-6-15)18(29)12(9-24)10-26-17-7-2-13(20)8-16(17)19(21,22)23/h2-8,10,26H,25H2,1H3/b12-10-
InChIKeyCGZPLQXIHQIABX-BENRWUELSA-N
XLogP4.34
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
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 ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'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)-N-acetyl-N-(4-aminophenyl)-3-(3-chloroanilino)-2-cyanoprop-2-enamide
CID 108818528
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108818871
(Z)-N-acetyl-N-(4-aminophenyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108818956
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108818296
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108818516
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108818802
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108818642
(Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108815960
(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850545
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108818688
(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862795
(Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide
CID 108818578

Frequently Asked Questions

What is the IUPAC name of (Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide (CID 108818856) is (Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide is CC(=O)N(C(=O)/C(C#N)=C\Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(N)cc1.
What is the InChIKey of (Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
The InChIKey is CGZPLQXIHQIABX-BENRWUELSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2/c1-11(28)27(15-5-3-14(25)4-6-15)18(29)12(9-24)10-26-17-7-2-13(20)8-16(17)19(21,22)23/h2-8,10,26H,25H2,1H3/b12-10-.
What are the key properties of (Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
(Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-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 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108818856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).