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

C18H15F3N2O3 — CID 10286990

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCc1nc(C(F)(F)F)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15F3N2O3/c1-11-12(2-6-16(22-11)18(19,20)21)3-7-17(24)23-13-4-5-14-15(10-13)26-9-8-25-14/h2-7,10H,8-9H2,1H3,(H,23,24)/b7-3+
InChIKeyBCLVOHWVSOVRMZ-XVNBXDOJSA-N
MW364.32 g/mol
LogP3.83
Rot. Bonds3

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

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 10286990) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID10286990
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCc1nc(C(F)(F)F)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15F3N2O3/c1-11-12(2-6-16(22-11)18(19,20)21)3-7-17(24)23-13-4-5-14-15(10-13)26-9-8-25-14/h2-7,10H,8-9H2,1H3,(H,23,24)/b7-3+
InChIKeyBCLVOHWVSOVRMZ-XVNBXDOJSA-N
XLogP3.83
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.83
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

(E)-N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-(2-morpholin-4-yl-6-trifluoromethyl-pyridin-3-yl)-acrylamide
CID 10194869
3-(6-tert-butylpyridin-3-yl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylamide
CID 10215323
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
CID 11177997
3-(5-tert-butylpyridin-2-yl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylamide
CID 11233046
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(6-(trifluoromethyl)pyridin-3-yl)acrylamide
CID 11439510
3-(4-tert-butylphenyl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(pyridin-4-yl)acrylamide
CID 11475509
3-(4-tert-butylphenyl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(pyridin-3-yl)acrylamide
CID 11750331
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 719330
N-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-2-carboxamide
CID 2546084
(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-(2-methyl-quinolin-4-yl)-amine
CID 2789787
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-phenyl-4-quinolinecarboxamide
CID 1291065
US11072585, Example 95
CID 122517070

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 10286990) is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-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-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is Cc1nc(C(F)(F)F)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is BCLVOHWVSOVRMZ-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-11-12(2-6-16(22-11)18(19,20)21)3-7-17(24)23-13-4-5-14-15(10-13)26-9-8-25-14/h2-7,10H,8-9H2,1H3,(H,23,24)/b7-3+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 364.32 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 10286990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).