2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide

C18H13F3N4O2 — CID 108822992

IUPAC2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide
SMILESN#C/C(=C/Nc1ccccc1C(N)=O)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)13-6-2-4-8-15(13)25-17(27)11(9-22)10-24-14-7-3-1-5-12(14)16(23)26/h1-8,10,24H,(H2,23,26)(H,25,27)/b11-10-
InChIKeyCMYHUTWSMGQVPD-KHPPLWFESA-N
MW374.32 g/mol
LogP3.26
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide

2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide (PubChem CID 108822992) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide
PubChem CID108822992
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide
SMILESN#C/C(=C/Nc1ccccc1C(N)=O)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)13-6-2-4-8-15(13)25-17(27)11(9-22)10-24-14-7-3-1-5-12(14)16(23)26/h1-8,10,24H,(H2,23,26)(H,25,27)/b11-10-
InChIKeyCMYHUTWSMGQVPD-KHPPLWFESA-N
XLogP3.26
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-3-(2-bromoanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823036
2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108824482
(Z)-2-cyano-3-(4-iodoanilino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823040
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823064
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822853
(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823121
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823090
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108850119
(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822998
(Z)-2-cyano-3-(cycloheptylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823015
2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856823
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108828372

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide?
The IUPAC name of 2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide (CID 108822992) is 2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide?
The canonical SMILES for 2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide is N#C/C(=C/Nc1ccccc1C(N)=O)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide?
The InChIKey is CMYHUTWSMGQVPD-KHPPLWFESA-N. The full InChI is InChI=1S/C18H13F3N4O2/c19-18(20,21)13-6-2-4-8-15(13)25-17(27)11(9-22)10-24-14-7-3-1-5-12(14)16(23)26/h1-8,10,24H,(H2,23,26)(H,25,27)/b11-10-.
What are the key properties of 2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide?
2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide has a molecular weight of 374.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide is sourced from PubChem (CID 108822992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).