(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide

C20H19ClF3N3O2 — CID 33029863

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NCc1ccnc(N2CCOCC2)c1
InChIInChI=1S/C20H19ClF3N3O2/c21-17-3-1-14(11-16(17)20(22,23)24)2-4-19(28)26-13-15-5-6-25-18(12-15)27-7-9-29-10-8-27/h1-6,11-12H,7-10,13H2,(H,26,28)/b4-2+
InChIKeyMYXJMZIQWPBRJY-DUXPYHPUSA-N
MW425.84 g/mol
LogP3.92
Rot. Bonds5

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide (PubChem CID 33029863) has the molecular formula C20H19ClF3N3O2 and a molecular weight of 425.84 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide
PubChem CID33029863
Molecular FormulaC20H19ClF3N3O2
Molecular Weight425.84 g/mol
Exact Mass425.11
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NCc1ccnc(N2CCOCC2)c1
InChIInChI=1S/C20H19ClF3N3O2/c21-17-3-1-14(11-16(17)20(22,23)24)2-4-19(28)26-13-15-5-6-25-18(12-15)27-7-9-29-10-8-27/h1-6,11-12H,7-10,13H2,(H,26,28)/b4-2+
InChIKeyMYXJMZIQWPBRJY-DUXPYHPUSA-N
XLogP3.92
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(3-chloro-4-fluorophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24613271
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzamide
CID 33031482
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide
CID 123973637
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 123282464
(E)-3-(2-methoxy-5-methylphenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide
CID 33030298
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide
CID 46593071
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 46673519
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide
CID 37101741
(E)-3-(3-chlorophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24613264
2-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
CID 32585275
(E)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 90129447
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide (CID 33029863) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NCc1ccnc(N2CCOCC2)c1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide?
The InChIKey is MYXJMZIQWPBRJY-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2/c21-17-3-1-14(11-16(17)20(22,23)24)2-4-19(28)26-13-15-5-6-25-18(12-15)27-7-9-29-10-8-27/h1-6,11-12H,7-10,13H2,(H,26,28)/b4-2+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide has a molecular weight of 425.84 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 33029863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).