(E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C21H22F3N3O3 — CID 176734267

IUPAC(E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCN(Cc1ccccn1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O3/c1-30-13-12-27(15-18-4-2-3-11-25-18)20(29)14-26-19(28)10-7-16-5-8-17(9-6-16)21(22,23)24/h2-11H,12-15H2,1H3,(H,26,28)/b10-7+
InChIKeyCTILNHLXMZPSCG-JXMROGBWSA-N
MW421.42 g/mol
LogP2.90
Rot. Bonds9

About (E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734267) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is (E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734267
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name(E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCN(Cc1ccccn1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O3/c1-30-13-12-27(15-18-4-2-3-11-25-18)20(29)14-26-19(28)10-7-16-5-8-17(9-6-16)21(22,23)24/h2-11H,12-15H2,1H3,(H,26,28)/b10-7+
InChIKeyCTILNHLXMZPSCG-JXMROGBWSA-N
XLogP2.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-((3-fluorophenyl)ethynyl)-N-(3-methyloxetan-3-yl)picolinamide
CID 53382545
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CID 90442604
N-(1',2-dimethyl-5'-morpholino-6'-oxo-1',6'-dihydro-[3,3'-bipyridin]-5-yl)-2-(trifluoromethyl)isonicotinamide
CID 117609603
N-[6-methyl-5-(5-morpholin-4-yl-6-oxo-1H-pyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117610044
2-Fluoro-N-[(E)-1-(morpholine-4-carbonyl)-2-pyridin-3-yl-vinyl]-benzamide
CID 1835917
Cambridge id 7111576
CID 2174265
N-[2-[(4-fluorobenzoyl)amino]ethyl]pyridine-2-carboxamide
CID 2986306
N-[3-[(4-fluorobenzoyl)amino]propyl]pyridine-2-carboxamide
CID 2986895
1-(2-methoxyethyl)-N-[(3-methyl-2-pyridinyl)methyl]-6-oxopiperidine-3-carboxamide
CID 24819416
N-[2-(4-fluorophenyl)-2-(morpholin-4-yl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide
CID 24819924
4-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}-N-(2-pyridinylmethyl)benzenecarboxamide
CID 1486040
3-[4-(5-Pentyl-2-pyridinyl)phenyl]acrylamide
CID 2288424

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734267) is (E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COCCN(Cc1ccccn1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is CTILNHLXMZPSCG-JXMROGBWSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-30-13-12-27(15-18-4-2-3-11-25-18)20(29)14-26-19(28)10-7-16-5-8-17(9-6-16)21(22,23)24/h2-11H,12-15H2,1H3,(H,26,28)/b10-7+.
What are the key properties of (E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 421.42 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).