4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide

C21H17F3N4O3 — CID 162577587

IUPAC4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide
SMILESC=N/C(=N\c1ccc2oc(C)cc2c1)NC(=O)c1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C21H17F3N4O3/c1-12-9-15-10-16(7-8-17(15)31-12)27-20(25-2)28-19(30)14-5-3-13(4-6-14)18(29)26-11-21(22,23)24/h3-10H,2,11H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyORRODQRFGFIOPK-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.15
Rot. Bonds4

About 4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide

4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide (PubChem CID 162577587) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide
PubChem CID162577587
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide
SMILESC=N/C(=N\c1ccc2oc(C)cc2c1)NC(=O)c1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C21H17F3N4O3/c1-12-9-15-10-16(7-8-17(15)31-12)27-20(25-2)28-19(30)14-5-3-13(4-6-14)18(29)26-11-21(22,23)24/h3-10H,2,11H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyORRODQRFGFIOPK-UHFFFAOYSA-N
XLogP4.15
TPSA96.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide (CID 162577587) is 4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide is C=N/C(=N\c1ccc2oc(C)cc2c1)NC(=O)c1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide?
The InChIKey is ORRODQRFGFIOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-12-9-15-10-16(7-8-17(15)31-12)27-20(25-2)28-19(30)14-5-3-13(4-6-14)18(29)26-11-21(22,23)24/h3-10H,2,11H2,1H3,(H,26,29)(H,27,28,30).
What are the key properties of 4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide?
4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide has a molecular weight of 430.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[N'-(2-methyl-1-benzofuran-5-yl)-N-methylidenecarbamimidoyl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 162577587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).