N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide

C17H17F3N2O4 — CID 90325760

IUPACN-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCC1CCOC1)c1cc(COCc2cc(F)c(F)c(F)c2)on1
InChIInChI=1S/C17H17F3N2O4/c18-13-3-11(4-14(19)16(13)20)8-25-9-12-5-15(22-26-12)17(23)21-6-10-1-2-24-7-10/h3-5,10H,1-2,6-9H2,(H,21,23)
InChIKeyNXLPGDJKZJECGM-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.58
Rot. Bonds7

About N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide

N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide (PubChem CID 90325760) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide
PubChem CID90325760
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC NameN-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCC1CCOC1)c1cc(COCc2cc(F)c(F)c(F)c2)on1
InChIInChI=1S/C17H17F3N2O4/c18-13-3-11(4-14(19)16(13)20)8-25-9-12-5-15(22-26-12)17(23)21-6-10-1-2-24-7-10/h3-5,10H,1-2,6-9H2,(H,21,23)
InChIKeyNXLPGDJKZJECGM-UHFFFAOYSA-N
XLogP2.58
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide (CID 90325760) is N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide is O=C(NCC1CCOC1)c1cc(COCc2cc(F)c(F)c(F)c2)on1.
What is the InChIKey of N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is NXLPGDJKZJECGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c18-13-3-11(4-14(19)16(13)20)8-25-9-12-5-15(22-26-12)17(23)21-6-10-1-2-24-7-10/h3-5,10H,1-2,6-9H2,(H,21,23).
What are the key properties of N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide?
N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 370.33 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-5-[(3,4,5-trifluorophenyl)methoxymethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 90325760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).