4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide

C18H12ClF3N4O2 — CID 108859073

IUPAC4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide
SMILESN#C/C(=C/NC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF3N4O2/c19-15-6-5-13(7-14(15)18(20,21)22)26-17(28)11(8-23)9-25-16(27)10-1-3-12(24)4-2-10/h1-7,9H,24H2,(H,25,27)(H,26,28)/b11-9-
InChIKeyZZQRVLIJBCJTEG-LUAWRHEFSA-N
MW408.77 g/mol
LogP3.72
Rot. Bonds4

About 4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide

4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide (PubChem CID 108859073) has the molecular formula C18H12ClF3N4O2 and a molecular weight of 408.77 g/mol. Its IUPAC name is 4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide
PubChem CID108859073
Molecular FormulaC18H12ClF3N4O2
Molecular Weight408.77 g/mol
Exact Mass408.06
IUPAC Name4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide
SMILESN#C/C(=C/NC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF3N4O2/c19-15-6-5-13(7-14(15)18(20,21)22)26-17(28)11(8-23)9-25-16(27)10-1-3-12(24)4-2-10/h1-7,9H,24H2,(H,25,27)(H,26,28)/b11-9-
InChIKeyZZQRVLIJBCJTEG-LUAWRHEFSA-N
XLogP3.72
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 53.72
H-Bond Donors ≤ 53
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

4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108852361
4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823379
(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-(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)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
CID 108859188
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108859115
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide
CID 108820768
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108858901

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide (CID 108859073) is 4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide is N#C/C(=C/NC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide?
The InChIKey is ZZQRVLIJBCJTEG-LUAWRHEFSA-N. The full InChI is InChI=1S/C18H12ClF3N4O2/c19-15-6-5-13(7-14(15)18(20,21)22)26-17(28)11(8-23)9-25-16(27)10-1-3-12(24)4-2-10/h1-7,9H,24H2,(H,25,27)(H,26,28)/b11-9-.
What are the key properties of 4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide?
4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide has a molecular weight of 408.77 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 108859073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).