2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide

C21H18F3N3O2 — CID 6881317

IUPAC2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(NCC(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C21H18F3N3O2/c1-14-5-7-17(8-6-14)25-13-20(28)27-26-12-18-9-10-19(29-18)15-3-2-4-16(11-15)21(22,23)24/h2-12,25H,13H2,1H3,(H,27,28)/b26-12+
InChIKeyHJXMYWYCENPIDN-RPPGKUMJSA-N
MW401.39 g/mol
LogP4.84
Rot. Bonds6

About 2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide

2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide (PubChem CID 6881317) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
PubChem CID6881317
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(NCC(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C21H18F3N3O2/c1-14-5-7-17(8-6-14)25-13-20(28)27-26-12-18-9-10-19(29-18)15-3-2-4-16(11-15)21(22,23)24/h2-12,25H,13H2,1H3,(H,27,28)/b26-12+
InChIKeyHJXMYWYCENPIDN-RPPGKUMJSA-N
XLogP4.84
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.84
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide (CID 6881317) is 2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is Cc1ccc(NCC(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1.
What is the InChIKey of 2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The InChIKey is HJXMYWYCENPIDN-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-14-5-7-17(8-6-14)25-13-20(28)27-26-12-18-9-10-19(29-18)15-3-2-4-16(11-15)21(22,23)24/h2-12,25H,13H2,1H3,(H,27,28)/b26-12+.
What are the key properties of 2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide has a molecular weight of 401.39 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 6881317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).