2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C20H13F3N2O2 — CID 76871106

IUPAC2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC#CCOc1ccc(C=C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H13F3N2O2/c1-2-10-27-18-8-6-14(7-9-18)11-15(13-24)19(26)25-17-5-3-4-16(12-17)20(21,22)23/h1,3-9,11-12H,10H2,(H,25,26)
InChIKeyRVRWLSUJJBAERY-UHFFFAOYSA-N
MW370.33 g/mol
LogP4.26
Rot. Bonds5

About 2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 76871106) has the molecular formula C20H13F3N2O2 and a molecular weight of 370.33 g/mol. Its IUPAC name is 2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID76871106
Molecular FormulaC20H13F3N2O2
Molecular Weight370.33 g/mol
Exact Mass370.09
IUPAC Name2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC#CCOc1ccc(C=C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H13F3N2O2/c1-2-10-27-18-8-6-14(7-9-18)11-15(13-24)19(26)25-17-5-3-4-16(12-17)20(21,22)23/h1,3-9,11-12H,10H2,(H,25,26)
InChIKeyRVRWLSUJJBAERY-UHFFFAOYSA-N
XLogP4.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 54.26
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6129619
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate
CID 126073226
(E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 39773055
(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 6021141
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 48836654
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2130619
(Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126227833
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-2-cyano-N-naphthalen-1-yl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 60591928

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 76871106) is 2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is C#CCOc1ccc(C=C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is RVRWLSUJJBAERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2/c1-2-10-27-18-8-6-14(7-9-18)11-15(13-24)19(26)25-17-5-3-4-16(12-17)20(21,22)23/h1,3-9,11-12H,10H2,(H,25,26).
What are the key properties of 2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 370.33 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76871106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).