(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C18H13ClF3N3O2 — CID 108822788

IUPAC(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1Cl
InChIInChI=1S/C18H13ClF3N3O2/c1-27-16-7-6-12(8-14(16)19)24-10-11(9-23)17(26)25-15-5-3-2-4-13(15)18(20,21)22/h2-8,10,24H,1H3,(H,25,26)/b11-10-
InChIKeyVBGNZRJXTFPWAR-KHPPLWFESA-N
MW395.77 g/mol
LogP4.83
Rot. Bonds5

About (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108822788) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108822788
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Name(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1Cl
InChIInChI=1S/C18H13ClF3N3O2/c1-27-16-7-6-12(8-14(16)19)24-10-11(9-23)17(26)25-15-5-3-2-4-13(15)18(20,21)22/h2-8,10,24H,1H3,(H,25,26)/b11-10-
InChIKeyVBGNZRJXTFPWAR-KHPPLWFESA-N
XLogP4.83
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.83
H-Bond Donors ≤ 52
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)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108825771
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821143
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108825772
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843205
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
(Z)-2-cyano-3-(4-iodoanilino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823040
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 46799380
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108828372
(E)-2-cyano-N-[2-(trifluoromethyl)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 27103001

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 108822788) is (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1Cl.
What is the InChIKey of (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is VBGNZRJXTFPWAR-KHPPLWFESA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c1-27-16-7-6-12(8-14(16)19)24-10-11(9-23)17(26)25-15-5-3-2-4-13(15)18(20,21)22/h2-8,10,24H,1H3,(H,25,26)/b11-10-.
What are the key properties of (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 395.77 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108822788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).