N-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide

C18H18F4N2O4 — CID 90325761

IUPACN-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide
SMILESCc1c(F)c(F)c(COCc2cc(C(=O)NCC3CCOC3)no2)c(F)c1F
InChIInChI=1S/C18H18F4N2O4/c1-9-14(19)16(21)12(17(22)15(9)20)8-27-7-11-4-13(24-28-11)18(25)23-5-10-2-3-26-6-10/h4,10H,2-3,5-8H2,1H3,(H,23,25)
InChIKeyBIZQQTACCHPEFY-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.02
Rot. Bonds7

About N-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide

N-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide (PubChem CID 90325761) has the molecular formula C18H18F4N2O4 and a molecular weight of 402.34 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide
PubChem CID90325761
Molecular FormulaC18H18F4N2O4
Molecular Weight402.34 g/mol
Exact Mass402.12
IUPAC NameN-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide
SMILESCc1c(F)c(F)c(COCc2cc(C(=O)NCC3CCOC3)no2)c(F)c1F
InChIInChI=1S/C18H18F4N2O4/c1-9-14(19)16(21)12(17(22)15(9)20)8-27-7-11-4-13(24-28-11)18(25)23-5-10-2-3-26-6-10/h4,10H,2-3,5-8H2,1H3,(H,23,25)
InChIKeyBIZQQTACCHPEFY-UHFFFAOYSA-N
XLogP3.02
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide (CID 90325761) is N-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide is Cc1c(F)c(F)c(COCc2cc(C(=O)NCC3CCOC3)no2)c(F)c1F.
What is the InChIKey of N-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is BIZQQTACCHPEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O4/c1-9-14(19)16(21)12(17(22)15(9)20)8-27-7-11-4-13(24-28-11)18(25)23-5-10-2-3-26-6-10/h4,10H,2-3,5-8H2,1H3,(H,23,25).
What are the key properties of N-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide?
N-(oxolan-3-ylmethyl)-5-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 402.34 g/mol, XLogP of 3.02, 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-[(2,3,5,6-tetrafluoro-4-methylphenyl)methoxymethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 90325761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).