5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

C18H17F4N3O4 — CID 57434464

IUPAC5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCOCCNC(=O)c1noc2c1CN(C(=O)c1ccc(C(F)(F)F)c(F)c1)CC2
InChIInChI=1S/C18H17F4N3O4/c1-28-7-5-23-16(26)15-11-9-25(6-4-14(11)29-24-15)17(27)10-2-3-12(13(19)8-10)18(20,21)22/h2-3,8H,4-7,9H2,1H3,(H,23,26)
InChIKeyXAHFMIPPHAHESN-UHFFFAOYSA-N
MW415.34 g/mol
LogP2.41
Rot. Bonds5

About 5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 57434464) has the molecular formula C18H17F4N3O4 and a molecular weight of 415.34 g/mol. Its IUPAC name is 5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID57434464
Molecular FormulaC18H17F4N3O4
Molecular Weight415.34 g/mol
Exact Mass415.12
IUPAC Name5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCOCCNC(=O)c1noc2c1CN(C(=O)c1ccc(C(F)(F)F)c(F)c1)CC2
InChIInChI=1S/C18H17F4N3O4/c1-28-7-5-23-16(26)15-11-9-25(6-4-14(11)29-24-15)17(27)10-2-3-12(13(19)8-10)18(20,21)22/h2-3,8H,4-7,9H2,1H3,(H,23,26)
InChIKeyXAHFMIPPHAHESN-UHFFFAOYSA-N
XLogP2.41
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of 5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 57434464) is 5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is COCCNC(=O)c1noc2c1CN(C(=O)c1ccc(C(F)(F)F)c(F)c1)CC2.
What is the InChIKey of 5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is XAHFMIPPHAHESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O4/c1-28-7-5-23-16(26)15-11-9-25(6-4-14(11)29-24-15)17(27)10-2-3-12(13(19)8-10)18(20,21)22/h2-3,8H,4-7,9H2,1H3,(H,23,26).
What are the key properties of 5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 415.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 57434464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).