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

C20H21F3N4O3 — CID 176734276

IUPAC(E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCN(Cc1cccnn1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O3/c1-30-12-11-27(14-17-3-2-10-25-26-17)19(29)13-24-18(28)9-6-15-4-7-16(8-5-15)20(21,22)23/h2-10H,11-14H2,1H3,(H,24,28)/b9-6+
InChIKeySZBAFLABLMCMKP-RMKNXTFCSA-N
MW422.41 g/mol
LogP2.30
Rot. Bonds9

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

(E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734276) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is (E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734276
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name(E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCN(Cc1cccnn1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O3/c1-30-12-11-27(14-17-3-2-10-25-26-17)19(29)13-24-18(28)9-6-15-4-7-16(8-5-15)20(21,22)23/h2-10H,11-14H2,1H3,(H,24,28)/b9-6+
InChIKeySZBAFLABLMCMKP-RMKNXTFCSA-N
XLogP2.30
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-oxo-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734259
(E)-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734267
(E)-N-[2-[(1,5-dimethylpyrazol-3-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734275
(E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734293
(E)-N-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734294
(E)-N-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734299
(E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734300
(E)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734309
(E)-N-[2-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734311
(E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734315
(E)-N-[2-[(6S)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734343
N-[3-(1,4-dimethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridazine-4-carboxamide
CID 141682845

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734276) is (E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COCCN(Cc1cccnn1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is SZBAFLABLMCMKP-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-30-12-11-27(14-17-3-2-10-25-26-17)19(29)13-24-18(28)9-6-15-4-7-16(8-5-15)20(21,22)23/h2-10H,11-14H2,1H3,(H,24,28)/b9-6+.
What are the key properties of (E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 422.41 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).