(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C21H20F3N3O4 — CID 10194869

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20F3N3O4/c22-21(23,24)18-5-1-14(20(26-18)27-7-9-29-10-8-27)2-6-19(28)25-15-3-4-16-17(13-15)31-12-11-30-16/h1-6,13H,7-12H2,(H,25,28)/b6-2+
InChIKeyCCCAZXHLWPASRC-QHHAFSJGSA-N
MW435.40 g/mol
LogP3.36
Rot. Bonds4

About (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 10194869) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID10194869
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20F3N3O4/c22-21(23,24)18-5-1-14(20(26-18)27-7-9-29-10-8-27)2-6-19(28)25-15-3-4-16-17(13-15)31-12-11-30-16/h1-6,13H,7-12H2,(H,25,28)/b6-2+
InChIKeyCCCAZXHLWPASRC-QHHAFSJGSA-N
XLogP3.36
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 10194869) is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is CCCAZXHLWPASRC-QHHAFSJGSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c22-21(23,24)18-5-1-14(20(26-18)27-7-9-29-10-8-27)2-6-19(28)25-15-3-4-16-17(13-15)31-12-11-30-16/h1-6,13H,7-12H2,(H,25,28)/b6-2+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 435.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 10194869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).