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

C22H22F3N3O3 — CID 11177997

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22F3N3O3/c23-22(24,25)19-8-4-15(21(27-19)28-10-2-1-3-11-28)5-9-20(29)26-16-6-7-17-18(14-16)31-13-12-30-17/h4-9,14H,1-3,10-13H2,(H,26,29)/b9-5+
InChIKeyOVBWUPMHCUDEHM-WEVVVXLNSA-N
MW433.43 g/mol
LogP4.51
Rot. Bonds4

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

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 11177997) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID11177997
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22F3N3O3/c23-22(24,25)19-8-4-15(21(27-19)28-10-2-1-3-11-28)5-9-20(29)26-16-6-7-17-18(14-16)31-13-12-30-17/h4-9,14H,1-3,10-13H2,(H,26,29)/b9-5+
InChIKeyOVBWUPMHCUDEHM-WEVVVXLNSA-N
XLogP4.51
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 11177997) is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-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-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is OVBWUPMHCUDEHM-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c23-22(24,25)19-8-4-15(21(27-19)28-10-2-1-3-11-28)5-9-20(29)26-16-6-7-17-18(14-16)31-13-12-30-17/h4-9,14H,1-3,10-13H2,(H,26,29)/b9-5+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 433.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 11177997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).