5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide

C16H11F4N5O2 — CID 155585121

IUPAC5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide
SMILESNC(=NO)c1ccc(Nc2ncc(-c3ccc(C(F)(F)F)c(F)c3)o2)cn1
InChIInChI=1S/C16H11F4N5O2/c17-11-5-8(1-3-10(11)16(18,19)20)13-7-23-15(27-13)24-9-2-4-12(22-6-9)14(21)25-26/h1-7,26H,(H2,21,25)(H,23,24)
InChIKeyGKPFCRYIPQJBAK-UHFFFAOYSA-N
MW381.29 g/mol
LogP3.73
Rot. Bonds4

About 5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide

5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 155585121) has the molecular formula C16H11F4N5O2 and a molecular weight of 381.29 g/mol. Its IUPAC name is 5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide
PubChem CID155585121
Molecular FormulaC16H11F4N5O2
Molecular Weight381.29 g/mol
Exact Mass381.08
IUPAC Name5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide
SMILESNC(=NO)c1ccc(Nc2ncc(-c3ccc(C(F)(F)F)c(F)c3)o2)cn1
InChIInChI=1S/C16H11F4N5O2/c17-11-5-8(1-3-10(11)16(18,19)20)13-7-23-15(27-13)24-9-2-4-12(22-6-9)14(21)25-26/h1-7,26H,(H2,21,25)(H,23,24)
InChIKeyGKPFCRYIPQJBAK-UHFFFAOYSA-N
XLogP3.73
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide (CID 155585121) is 5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide is NC(=NO)c1ccc(Nc2ncc(-c3ccc(C(F)(F)F)c(F)c3)o2)cn1.
What is the InChIKey of 5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is GKPFCRYIPQJBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N5O2/c17-11-5-8(1-3-10(11)16(18,19)20)13-7-23-15(27-13)24-9-2-4-12(22-6-9)14(21)25-26/h1-7,26H,(H2,21,25)(H,23,24).
What are the key properties of 5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide?
5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 381.29 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 155585121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).