2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide

C22H19F3N2O3 — CID 3803472

IUPAC2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
SMILESCc1cc(C)cc(OCC(=O)NN=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)c1
InChIInChI=1S/C22H19F3N2O3/c1-14-8-15(2)10-19(9-14)29-13-21(28)27-26-12-18-6-7-20(30-18)16-4-3-5-17(11-16)22(23,24)25/h3-12H,13H2,1-2H3,(H,27,28)
InChIKeyXKLIECSTIZFXHQ-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.11
Rot. Bonds6

About 2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide

2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide (PubChem CID 3803472) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
PubChem CID3803472
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
SMILESCc1cc(C)cc(OCC(=O)NN=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)c1
InChIInChI=1S/C22H19F3N2O3/c1-14-8-15(2)10-19(9-14)29-13-21(28)27-26-12-18-6-7-20(30-18)16-4-3-5-17(11-16)22(23,24)25/h3-12H,13H2,1-2H3,(H,27,28)
InChIKeyXKLIECSTIZFXHQ-UHFFFAOYSA-N
XLogP5.11
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(2-chlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 6894973
2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 4030641
2-(2-phenylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 50929981
ethyl N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]carbamate
CID 6265172
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 42991542
2-(2-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 56692958
2-(3-methylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924430
2-(3-methylphenoxy)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6231780
N-[(E)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5333657
2-(3,5-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 25247309
2-(2-nitrophenyl)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 124551697
N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 1421236

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide (CID 3803472) is 2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is Cc1cc(C)cc(OCC(=O)NN=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The InChIKey is XKLIECSTIZFXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-14-8-15(2)10-19(9-14)29-13-21(28)27-26-12-18-6-7-20(30-18)16-4-3-5-17(11-16)22(23,24)25/h3-12H,13H2,1-2H3,(H,27,28).
What are the key properties of 2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide has a molecular weight of 416.40 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 3803472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).