(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C23H22F3N3O3 — CID 17379835

IUPAC(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)20-3-1-2-4-21(20)28-22(30)18(16-27)15-17-5-7-19(8-6-17)32-14-11-29-9-12-31-13-10-29/h1-8,15H,9-14H2,(H,28,30)/b18-15+
InChIKeyQKSHOANSYZVBIK-OBGWFSINSA-N
MW445.44 g/mol
LogP3.96
Rot. Bonds7

About (E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 17379835) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID17379835
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)20-3-1-2-4-21(20)28-22(30)18(16-27)15-17-5-7-19(8-6-17)32-14-11-29-9-12-31-13-10-29/h1-8,15H,9-14H2,(H,28,30)/b18-15+
InChIKeyQKSHOANSYZVBIK-OBGWFSINSA-N
XLogP3.96
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175521
(E)-2-cyano-3-(4-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19177181
2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid
CID 6307896
(E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 17379837
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 24505513
(E)-2-cyano-3-(2-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19206748
(E)-2-cyano-3-(2-prop-2-enoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 27103075
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
2-cyano-3-(4-morpholin-4-ylphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 3421130
(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 845852

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 17379835) is (E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is QKSHOANSYZVBIK-OBGWFSINSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c24-23(25,26)20-3-1-2-4-21(20)28-22(30)18(16-27)15-17-5-7-19(8-6-17)32-14-11-29-9-12-31-13-10-29/h1-8,15H,9-14H2,(H,28,30)/b18-15+.
What are the key properties of (E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 445.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 17379835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).