(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide

C20H18F3N3O2 — CID 108839068

IUPAC(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F3N3O2/c1-28-18-8-2-14(3-9-18)10-11-25-19(27)15(12-24)13-26-17-6-4-16(5-7-17)20(21,22)23/h2-9,13,26H,10-11H2,1H3,(H,25,27)/b15-13-
InChIKeyOTQSYCCMYBFNQV-SQFISAMPSA-N
MW389.38 g/mol
LogP3.89
Rot. Bonds7

About (Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide

(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide (PubChem CID 108839068) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is (Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide
PubChem CID108839068
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F3N3O2/c1-28-18-8-2-14(3-9-18)10-11-25-19(27)15(12-24)13-26-17-6-4-16(5-7-17)20(21,22)23/h2-9,13,26H,10-11H2,1H3,(H,25,27)/b15-13-
InChIKeyOTQSYCCMYBFNQV-SQFISAMPSA-N
XLogP3.89
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.89
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)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839027
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838994
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838826
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896191
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838867
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839097
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108839814
(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839086

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide (CID 108839068) is (Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide?
The InChIKey is OTQSYCCMYBFNQV-SQFISAMPSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-28-18-8-2-14(3-9-18)10-11-25-19(27)15(12-24)13-26-17-6-4-16(5-7-17)20(21,22)23/h2-9,13,26H,10-11H2,1H3,(H,25,27)/b15-13-.
What are the key properties of (Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide?
(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide has a molecular weight of 389.38 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide is sourced from PubChem (CID 108839068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).