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

C18H13ClF3N3O — CID 108858832

IUPAC(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H13ClF3N3O/c1-11-2-4-13(5-3-11)24-10-12(9-23)17(26)25-14-6-7-16(19)15(8-14)18(20,21)22/h2-8,10,24H,1H3,(H,25,26)/b12-10-
InChIKeyHUQRHGLZUSIQDJ-BENRWUELSA-N
MW379.77 g/mol
LogP5.13
Rot. Bonds4

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

(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide (PubChem CID 108858832) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
PubChem CID108858832
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H13ClF3N3O/c1-11-2-4-13(5-3-11)24-10-12(9-23)17(26)25-14-6-7-16(19)15(8-14)18(20,21)22/h2-8,10,24H,1H3,(H,25,26)/b12-10-
InChIKeyHUQRHGLZUSIQDJ-BENRWUELSA-N
XLogP5.13
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.77
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[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-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(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-(2,6-dichloroanilino)prop-2-enamide
CID 108859115
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108858865
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855589
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
CID 108859188
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828832
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108858901
(Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858894
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate
CID 5208256

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide (CID 108858832) is (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide is Cc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide?
The InChIKey is HUQRHGLZUSIQDJ-BENRWUELSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c1-11-2-4-13(5-3-11)24-10-12(9-23)17(26)25-14-6-7-16(19)15(8-14)18(20,21)22/h2-8,10,24H,1H3,(H,25,26)/b12-10-.
What are the key properties of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide?
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide has a molecular weight of 379.77 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide is sourced from PubChem (CID 108858832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).