N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide

C23H16F3N3O — CID 127029409

IUPACN'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide
SMILESN/C(=N\c1ccc(-c2ccc(-c3ccccc3)o2)c(C(F)(F)F)c1)c1ccccn1
InChIInChI=1S/C23H16F3N3O/c24-23(25,26)18-14-16(29-22(27)19-8-4-5-13-28-19)9-10-17(18)21-12-11-20(30-21)15-6-2-1-3-7-15/h1-14H,(H2,27,29)
InChIKeyXTVIMPWOMSRYIR-UHFFFAOYSA-N
MW407.40 g/mol
LogP6.06
Rot. Bonds4

About N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide

N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide (PubChem CID 127029409) has the molecular formula C23H16F3N3O and a molecular weight of 407.40 g/mol. Its IUPAC name is N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide
PubChem CID127029409
Molecular FormulaC23H16F3N3O
Molecular Weight407.40 g/mol
Exact Mass407.12
IUPAC NameN'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide
SMILESN/C(=N\c1ccc(-c2ccc(-c3ccccc3)o2)c(C(F)(F)F)c1)c1ccccn1
InChIInChI=1S/C23H16F3N3O/c24-23(25,26)18-14-16(29-22(27)19-8-4-5-13-28-19)9-10-17(18)21-12-11-20(30-21)15-6-2-1-3-7-15/h1-14H,(H2,27,29)
InChIKeyXTVIMPWOMSRYIR-UHFFFAOYSA-N
XLogP6.06
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.40
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide?
The IUPAC name of N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide (CID 127029409) is N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide?
The canonical SMILES for N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide is N/C(=N\c1ccc(-c2ccc(-c3ccccc3)o2)c(C(F)(F)F)c1)c1ccccn1.
What is the InChIKey of N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide?
The InChIKey is XTVIMPWOMSRYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O/c24-23(25,26)18-14-16(29-22(27)19-8-4-5-13-28-19)9-10-17(18)21-12-11-20(30-21)15-6-2-1-3-7-15/h1-14H,(H2,27,29).
What are the key properties of N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide?
N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide has a molecular weight of 407.40 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(5-phenylfuran-2-yl)-3-(trifluoromethyl)phenyl]pyridine-2-carboximidamide is sourced from PubChem (CID 127029409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).