(3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H15F3N2O4 — CID 6898455

IUPAC(3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H15F3N2O4/c22-21(23,24)14-5-3-4-13(10-14)16-9-8-15(29-16)11-25-26-20(27)19-12-28-17-6-1-2-7-18(17)30-19/h1-11,19H,12H2,(H,26,27)/b25-11+/t19-/m1/s1
InChIKeyHRAQVNGFIUTOSB-SXPOYZCRSA-N
MW416.36 g/mol
LogP4.26
Rot. Bonds4

About (3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 6898455) has the molecular formula C21H15F3N2O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is (3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID6898455
Molecular FormulaC21H15F3N2O4
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC Name(3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H15F3N2O4/c22-21(23,24)14-5-3-4-13(10-14)16-9-8-15(29-16)11-25-26-20(27)19-12-28-17-6-1-2-7-18(17)30-19/h1-11,19H,12H2,(H,26,27)/b25-11+/t19-/m1/s1
InChIKeyHRAQVNGFIUTOSB-SXPOYZCRSA-N
XLogP4.26
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376566
(3S)-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7237568
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837251
trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 11914327
(3S)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7411812
N-[(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837239
(3S)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7038441
(3S)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7407899
(3S)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9391784
(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9391780
(3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376561
5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 7256296

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 6898455) is (3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HRAQVNGFIUTOSB-SXPOYZCRSA-N. The full InChI is InChI=1S/C21H15F3N2O4/c22-21(23,24)14-5-3-4-13(10-14)16-9-8-15(29-16)11-25-26-20(27)19-12-28-17-6-1-2-7-18(17)30-19/h1-11,19H,12H2,(H,26,27)/b25-11+/t19-/m1/s1.
What are the key properties of (3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 416.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 6898455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).