N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide

C16H10F4N6O2 — CID 70642601

IUPACN-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide
SMILESN/C(=N\c1ccc(F)c(C(F)(F)F)c1)c1nonc1NC(=O)c1ccncc1
InChIInChI=1S/C16H10F4N6O2/c17-11-2-1-9(7-10(11)16(18,19)20)23-13(21)12-14(26-28-25-12)24-15(27)8-3-5-22-6-4-8/h1-7H,(H2,21,23)(H,24,26,27)
InChIKeyDFBPEBJGJOPYRF-UHFFFAOYSA-N
MW394.29 g/mol
LogP2.91
Rot. Bonds4

About N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide

N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide (PubChem CID 70642601) has the molecular formula C16H10F4N6O2 and a molecular weight of 394.29 g/mol. Its IUPAC name is N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide
PubChem CID70642601
Molecular FormulaC16H10F4N6O2
Molecular Weight394.29 g/mol
Exact Mass394.08
IUPAC NameN-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide
SMILESN/C(=N\c1ccc(F)c(C(F)(F)F)c1)c1nonc1NC(=O)c1ccncc1
InChIInChI=1S/C16H10F4N6O2/c17-11-2-1-9(7-10(11)16(18,19)20)23-13(21)12-14(26-28-25-12)24-15(27)8-3-5-22-6-4-8/h1-7H,(H2,21,23)(H,24,26,27)
InChIKeyDFBPEBJGJOPYRF-UHFFFAOYSA-N
XLogP2.91
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide (CID 70642601) is N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide is N/C(=N\c1ccc(F)c(C(F)(F)F)c1)c1nonc1NC(=O)c1ccncc1.
What is the InChIKey of N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide?
The InChIKey is DFBPEBJGJOPYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N6O2/c17-11-2-1-9(7-10(11)16(18,19)20)23-13(21)12-14(26-28-25-12)24-15(27)8-3-5-22-6-4-8/h1-7H,(H2,21,23)(H,24,26,27).
What are the key properties of N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide?
N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide has a molecular weight of 394.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 70642601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).