N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide

C17H17F3N2O5 — CID 45178795

IUPACN-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCC1COCCO1)c1cc(COc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C17H17F3N2O5/c18-17(19,20)11-2-1-3-12(6-11)26-10-13-7-15(22-27-13)16(23)21-8-14-9-24-4-5-25-14/h1-3,6-7,14H,4-5,8-10H2,(H,21,23)
InChIKeyXWJPYBGXMXLADO-UHFFFAOYSA-N
MW386.33 g/mol
LogP2.42
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide

N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 45178795) has the molecular formula C17H17F3N2O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
PubChem CID45178795
Molecular FormulaC17H17F3N2O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCC1COCCO1)c1cc(COc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C17H17F3N2O5/c18-17(19,20)11-2-1-3-12(6-11)26-10-13-7-15(22-27-13)16(23)21-8-14-9-24-4-5-25-14/h1-3,6-7,14H,4-5,8-10H2,(H,21,23)
InChIKeyXWJPYBGXMXLADO-UHFFFAOYSA-N
XLogP2.42
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 56701361
N-[[(2S)-oxan-2-yl]methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 42154892
N-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 45171870
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 25477471
N-(1,4-dioxan-2-ylmethyl)-5-(3-naphthalen-2-ylpropyl)-1,2-oxazole-3-carboxamide
CID 118536806
N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide
CID 146125094
2-[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42866258
(4-methoxypiperidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 28957767
5-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 118554973
5-[(4-bromophenoxy)methyl]-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 118536681
5-[(4-acetamidophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 53110228
N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 94561634

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide (CID 45178795) is N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide is O=C(NCC1COCCO1)c1cc(COc2cccc(C(F)(F)F)c2)on1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is XWJPYBGXMXLADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O5/c18-17(19,20)11-2-1-3-12(6-11)26-10-13-7-15(22-27-13)16(23)21-8-14-9-24-4-5-25-14/h1-3,6-7,14H,4-5,8-10H2,(H,21,23).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 386.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 45178795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).